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

C44H48O9 — CID 59226849

IUPAC(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
SMILESCOc1ccc(COCC2(COCc3ccc(OC)cc3)OC(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C44H48O9/c1-46-38-22-18-36(19-23-38)26-48-31-44(32-49-27-37-20-24-39(47-2)25-21-37)42(52-30-35-16-10-5-11-17-35)40(50-28-33-12-6-3-7-13-33)41(43(45)53-44)51-29-34-14-8-4-9-15-34/h3-25,40-43,45H,26-32H2,1-2H3/t40-,41-,42+,43?/m1/s1
InChIKeyMLPYRDHAUBAUCB-SQTXMFHSSA-N
MW720.86 g/mol
LogP7.28
Rot. Bonds19

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

(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol (PubChem CID 59226849) has the molecular formula C44H48O9 and a molecular weight of 720.86 g/mol. Its IUPAC name is (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
PubChem CID59226849
Molecular FormulaC44H48O9
Molecular Weight720.86 g/mol
Exact Mass720.33
IUPAC Name(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
SMILESCOc1ccc(COCC2(COCc3ccc(OC)cc3)OC(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C44H48O9/c1-46-38-22-18-36(19-23-38)26-48-31-44(32-49-27-37-20-24-39(47-2)25-21-37)42(52-30-35-16-10-5-11-17-35)40(50-28-33-12-6-3-7-13-33)41(43(45)53-44)51-29-34-14-8-4-9-15-34/h3-25,40-43,45H,26-32H2,1-2H3/t40-,41-,42+,43?/m1/s1
InChIKeyMLPYRDHAUBAUCB-SQTXMFHSSA-N
XLogP7.28
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 70558414
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The IUPAC name of (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol (CID 59226849) is (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol is COc1ccc(COCC2(COCc3ccc(OC)cc3)OC(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The InChIKey is MLPYRDHAUBAUCB-SQTXMFHSSA-N. The full InChI is InChI=1S/C44H48O9/c1-46-38-22-18-36(19-23-38)26-48-31-44(32-49-27-37-20-24-39(47-2)25-21-37)42(52-30-35-16-10-5-11-17-35)40(50-28-33-12-6-3-7-13-33)41(43(45)53-44)51-29-34-14-8-4-9-15-34/h3-25,40-43,45H,26-32H2,1-2H3/t40-,41-,42+,43?/m1/s1.
What are the key properties of (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol?
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol has a molecular weight of 720.86 g/mol, XLogP of 7.28, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 59226849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).