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

C47H52O9 — CID 163784650

IUPAC(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
SMILESC=CCOC1OC(COCc2ccc(OC)cc2)(COCc2ccc(OC)cc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H52O9/c1-4-28-52-46-44(54-32-37-16-10-6-11-17-37)43(53-31-36-14-8-5-9-15-36)45(55-33-38-18-12-7-13-19-38)47(56-46,34-50-29-39-20-24-41(48-2)25-21-39)35-51-30-40-22-26-42(49-3)27-23-40/h4-27,43-46H,1,28-35H2,2-3H3/t43?,44-,45+,46?/m1/s1
InChIKeyMRMFTEJHNCMDQA-PLVWNIHFSA-N
MW760.92 g/mol
LogP8.49
Rot. Bonds22

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

(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane (PubChem CID 163784650) has the molecular formula C47H52O9 and a molecular weight of 760.92 g/mol. Its IUPAC name is (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane.

Molecular Properties

Compound Name(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
PubChem CID163784650
Molecular FormulaC47H52O9
Molecular Weight760.92 g/mol
Exact Mass760.36
IUPAC Name(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
SMILESC=CCOC1OC(COCc2ccc(OC)cc2)(COCc2ccc(OC)cc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H52O9/c1-4-28-52-46-44(54-32-37-16-10-6-11-17-37)43(53-31-36-14-8-5-9-15-36)45(55-33-38-18-12-7-13-19-38)47(56-46,34-50-29-39-20-24-41(48-2)25-21-39)35-51-30-40-22-26-42(49-3)27-23-40/h4-27,43-46H,1,28-35H2,2-3H3/t43?,44-,45+,46?/m1/s1
InChIKeyMRMFTEJHNCMDQA-PLVWNIHFSA-N
XLogP8.49
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 70558414
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849
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
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
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
(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
(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol
CID 101361198
(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
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane?
The IUPAC name of (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane (CID 163784650) is (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane.
What is the SMILES notation for (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane?
The canonical SMILES for (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane is C=CCOC1OC(COCc2ccc(OC)cc2)(COCc2ccc(OC)cc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane?
The InChIKey is MRMFTEJHNCMDQA-PLVWNIHFSA-N. The full InChI is InChI=1S/C47H52O9/c1-4-28-52-46-44(54-32-37-16-10-6-11-17-37)43(53-31-36-14-8-5-9-15-36)45(55-33-38-18-12-7-13-19-38)47(56-46,34-50-29-39-20-24-41(48-2)25-21-39)35-51-30-40-22-26-42(49-3)27-23-40/h4-27,43-46H,1,28-35H2,2-3H3/t43?,44-,45+,46?/m1/s1.
What are the key properties of (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane?
(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane has a molecular weight of 760.92 g/mol, XLogP of 8.49, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane is sourced from PubChem (CID 163784650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).