(6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate

C72H86O17 — CID 158511493

IUPAC(6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate
SMILESCC1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)C1C.CC1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](O)C2OCc2ccccc2)C1C.C[C@@H]1C(OCc2ccccc2)[C@@H](C)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C35H40O9.C22H26O4.C15H20O4/c1-21-22(2)40-23(3)30(42-33(37)25-15-9-5-10-16-25)29(21)43-35-32(38-19-24-13-7-4-8-14-24)28(36)31-27(41-35)20-39-34(44-31)26-17-11-6-12-18-26;1-15-20(23-13-17-9-5-3-6-10-17)16(2)25-19-14-24-22(26-21(15)19)18-11-7-4-8-12-18;1-9-10(2)18-11(3)14(13(9)16)19-15(17)12-7-5-4-6-8-12/h4-18,21-23,27-32,34-36H,19-20H2,1-3H3;3-12,15-16,19-22H,13-14H2,1-2H3;4-11,13-14,16H,1-3H3/t21?,22?,23-,27?,28-,29-,30+,31+,32?,34?,35-;15-,16-,19?,20?,21+,22?;9?,10?,11-,13-,14+/m010/s1
InChIKeyHLCPJNKIQSUYTI-AZROZWMISA-N
MW1223.46 g/mol
LogP10.95
Rot. Bonds14

About (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate

(6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate (PubChem CID 158511493) has the molecular formula C72H86O17 and a molecular weight of 1223.46 g/mol. Its IUPAC name is (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name(6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate
PubChem CID158511493
Molecular FormulaC72H86O17
Molecular Weight1223.46 g/mol
Exact Mass1222.59
IUPAC Name(6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate
SMILESCC1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)C1C.CC1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](O)C2OCc2ccccc2)C1C.C[C@@H]1C(OCc2ccccc2)[C@@H](C)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C35H40O9.C22H26O4.C15H20O4/c1-21-22(2)40-23(3)30(42-33(37)25-15-9-5-10-16-25)29(21)43-35-32(38-19-24-13-7-4-8-14-24)28(36)31-27(41-35)20-39-34(44-31)26-17-11-6-12-18-26;1-15-20(23-13-17-9-5-3-6-10-17)16(2)25-19-14-24-22(26-21(15)19)18-11-7-4-8-12-18;1-9-10(2)18-11(3)14(13(9)16)19-15(17)12-7-5-4-6-8-12/h4-18,21-23,27-32,34-36H,19-20H2,1-3H3;3-12,15-16,19-22H,13-14H2,1-2H3;4-11,13-14,16H,1-3H3/t21?,22?,23-,27?,28-,29-,30+,31+,32?,34?,35-;15-,16-,19?,20?,21+,22?;9?,10?,11-,13-,14+/m010/s1
InChIKeyHLCPJNKIQSUYTI-AZROZWMISA-N
XLogP10.95
TPSA194.59 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.46
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10623920
[(6S,8S,8aR)-6-[[(6R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 70822982
[(4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 14630272
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 88547572
[(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 100949023
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 90710477
[(2R,4aR,6S,7R,8S,8aS)-6-[[(2R,4aR,6R,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177446296
[(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate
CID 89003210
[6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 122579188
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724

Frequently Asked Questions

What is the IUPAC name of (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate?
The IUPAC name of (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate (CID 158511493) is (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate.
What is the SMILES notation for (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate?
The canonical SMILES for (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate is CC1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)C1C.CC1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](O)C2OCc2ccccc2)C1C.C[C@@H]1C(OCc2ccccc2)[C@@H](C)OC2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate?
The InChIKey is HLCPJNKIQSUYTI-AZROZWMISA-N. The full InChI is InChI=1S/C35H40O9.C22H26O4.C15H20O4/c1-21-22(2)40-23(3)30(42-33(37)25-15-9-5-10-16-25)29(21)43-35-32(38-19-24-13-7-4-8-14-24)28(36)31-27(41-35)20-39-34(44-31)26-17-11-6-12-18-26;1-15-20(23-13-17-9-5-3-6-10-17)16(2)25-19-14-24-22(26-21(15)19)18-11-7-4-8-12-18;1-9-10(2)18-11(3)14(13(9)16)19-15(17)12-7-5-4-6-8-12/h4-18,21-23,27-32,34-36H,19-20H2,1-3H3;3-12,15-16,19-22H,13-14H2,1-2H3;4-11,13-14,16H,1-3H3/t21?,22?,23-,27?,28-,29-,30+,31+,32?,34?,35-;15-,16-,19?,20?,21+,22?;9?,10?,11-,13-,14+/m010/s1.
What are the key properties of (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate?
(6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate has a molecular weight of 1223.46 g/mol, XLogP of 10.95, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate is sourced from PubChem (CID 158511493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).