(1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane

C135H157N2O23P — CID 158580800

About (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane

(1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 158580800) has the molecular formula C135H157N2O23P and a molecular weight of 2206.71 g/mol. Its IUPAC name is (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
• PubChem CID: 158580800
• Molecular Formula: C135H157N2O23P
• Molecular Weight: 2206.71 g/mol
• Exact Mass: 2205.09
• IUPAC Name: (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
• SMILES: C.C=CCC.C=CCC.C=CCOc1ccccc1[C@@H]1O[C@@]2(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)CO[C@H]1C2OP(OCCC#N)N(C(C)C)C(C)C.COc1ccc(C(OC[C@]23CO[C@@H](C2O)[C@H](c2ccccc2C)O3)(c2ccccc2)c2ccc(OC)cc2)cc1.Cc1ccccc1[C@@H]1O[C@@]2(COCc3ccccc3)CO[C@H]1C2OCc1ccccc1.O=C[C@H]1OC[C@@](O)(COCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C45H53N2O8P.C34H34O6.C27H28O4.C20H22O5.2C4H8.CH4/c1-8-28-50-40-18-13-12-17-39(40)41-42-43(55-56(53-29-14-27-46)47(32(2)3)33(4)5)44(54-41,30-51-42)31-52-45(34-15-10-9-11-16-34,35-19-23-37(48-6)24-20-35)36-21-25-38(49-7)26-22-36;1-23-9-7-8-12-29(23)30-31-32(35)33(40-30,21-38-31)22-39-34(24-10-5-4-6-11-24,25-13-17-27(36-2)18-14-25)26-15-19-28(37-3)20-16-26;1-20-10-8-9-15-23(20)24-25-26(29-17-22-13-6-3-7-14-22)27(31-24,19-30-25)18-28-16-21-11-4-2-5-12-21;21-11-18-19(24-13-17-9-5-2-6-10-17)20(22,15-25-18)14-23-12-16-7-3-1-4-8-16;2*1-3-4-2;/h8-13,15-26,32-33,41-43H,1,14,28-31H2,2-7H3;4-20,30-32,35H,21-22H2,1-3H3;2-15,24-26H,16-19H2,1H3;1-11,18-19,22H,12-15H2;2*3H,1,4H2,2H3;1H4/t41-,42+,43?,44+,56?;30-,31+,32?,33+;24-,25+,26?,27-;18-,19?,20+;;;/m0001.../s1
• InChIKey: HTFRFJLGHUHBMG-ZCFJBVTMSA-N
• XLogP: 25.66
• TPSA: 269.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2206.71
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane?

The IUPAC name of (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane (CID 158580800) is (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane.

What is the SMILES notation for (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane?

The canonical SMILES for (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane is C.C=CCC.C=CCC.C=CCOc1ccccc1[C@@H]1O[C@@]2(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)CO[C@H]1C2OP(OCCC#N)N(C(C)C)C(C)C.COc1ccc(C(OC[C@]23CO[C@@H](C2O)[C@H](c2ccccc2C)O3)(c2ccccc2)c2ccc(OC)cc2)cc1.Cc1ccccc1[C@@H]1O[C@@]2(COCc3ccccc3)CO[C@H]1C2OCc1ccccc1.O=C[C@H]1OC[C@@](O)(COCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane?

The InChIKey is HTFRFJLGHUHBMG-ZCFJBVTMSA-N. The full InChI is InChI=1S/C45H53N2O8P.C34H34O6.C27H28O4.C20H22O5.2C4H8.CH4/c1-8-28-50-40-18-13-12-17-39(40)41-42-43(55-56(53-29-14-27-46)47(32(2)3)33(4)5)44(54-41,30-51-42)31-52-45(34-15-10-9-11-16-34,35-19-23-37(48-6)24-20-35)36-21-25-38(49-7)26-22-36;1-23-9-7-8-12-29(23)30-31-32(35)33(40-30,21-38-31)22-39-34(24-10-5-4-6-11-24,25-13-17-27(36-2)18-14-25)26-15-19-28(37-3)20-16-26;1-20-10-8-9-15-23(20)24-25-26(29-17-22-13-6-3-7-14-22)27(31-24,19-30-25)18-28-16-21-11-4-2-5-12-21;21-11-18-19(24-13-17-9-5-2-6-10-17)20(22,15-25-18)14-23-12-16-7-3-1-4-8-16;2*1-3-4-2;/h8-13,15-26,32-33,41-43H,1,14,28-31H2,2-7H3;4-20,30-32,35H,21-22H2,1-3H3;2-15,24-26H,16-19H2,1H3;1-11,18-19,22H,12-15H2;2*3H,1,4H2,2H3;1H4/t41-,42+,43?,44+,56?;30-,31+,32?,33+;24-,25+,26?,27-;18-,19?,20+;;;/m0001.../s1.

What are the key properties of (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane?

(1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 2206.71 g/mol, XLogP of 25.66, 47 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;3-[[(1R,3S,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-prop-2-enoxyphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;bis(but-1-ene);(2S,4S)-4-hydroxy-3-phenylmethoxy-4-(phenylmethoxymethyl)oxolane-2-carbaldehyde;methane;(1S,3S,4R)-3-(2-methylphenyl)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 158580800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).