(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane

C41H48O7 — CID 70558414

IUPAC(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
SMILESC=CCOC1O[C@@](COCc2ccc(C)cc2)(COCc2ccc(OC)cc2)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H48O7/c1-5-24-45-40-39(47-28-34-14-10-7-11-15-34)38(46-27-33-12-8-6-9-13-33)32(3)41(48-40,29-43-25-35-18-16-31(2)17-19-35)30-44-26-36-20-22-37(42-4)23-21-36/h5-23,32,38-40H,1,24-30H2,2-4H3/t32-,38-,39+,40?,41-/m0/s1
InChIKeyRCMWIQVBPRGJPD-XPXYUIBZSA-N
MW652.83 g/mol
LogP7.84
Rot. Bonds18

About (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane

(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane (PubChem CID 70558414) has the molecular formula C41H48O7 and a molecular weight of 652.83 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
PubChem CID70558414
Molecular FormulaC41H48O7
Molecular Weight652.83 g/mol
Exact Mass652.34
IUPAC Name(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
SMILESC=CCOC1O[C@@](COCc2ccc(C)cc2)(COCc2ccc(OC)cc2)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H48O7/c1-5-24-45-40-39(47-28-34-14-10-7-11-15-34)38(46-27-33-12-8-6-9-13-33)32(3)41(48-40,29-43-25-35-18-16-31(2)17-19-35)30-44-26-36-20-22-37(42-4)23-21-36/h5-23,32,38-40H,1,24-30H2,2-4H3/t32-,38-,39+,40?,41-/m0/s1
InChIKeyRCMWIQVBPRGJPD-XPXYUIBZSA-N
XLogP7.84
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane with MolForge

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Related Compounds

(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 163784650
(3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol
CID 70558417
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine
CID 100969791
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The IUPAC name of (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane (CID 70558414) is (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane.
What is the SMILES notation for (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The canonical SMILES for (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane is C=CCOC1O[C@@](COCc2ccc(C)cc2)(COCc2ccc(OC)cc2)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The InChIKey is RCMWIQVBPRGJPD-XPXYUIBZSA-N. The full InChI is InChI=1S/C41H48O7/c1-5-24-45-40-39(47-28-34-14-10-7-11-15-34)38(46-27-33-12-8-6-9-13-33)32(3)41(48-40,29-43-25-35-18-16-31(2)17-19-35)30-44-26-36-20-22-37(42-4)23-21-36/h5-23,32,38-40H,1,24-30H2,2-4H3/t32-,38-,39+,40?,41-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane has a molecular weight of 652.83 g/mol, XLogP of 7.84, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane is sourced from PubChem (CID 70558414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).