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

C44H46O9 — CID 59226813

IUPAC(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
SMILESCOc1ccc(COCC2(COCc3ccc(OC)cc3)OC(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C44H46O9/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/h3-25,40-42H,26-32H2,1-2H3/t40-,41-,42+/m1/s1
InChIKeyDVGYPQYDDHXJNL-UJYRSYRGSA-N
MW718.84 g/mol
LogP7.49
Rot. Bonds19

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

(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one (PubChem CID 59226813) has the molecular formula C44H46O9 and a molecular weight of 718.84 g/mol. Its IUPAC name is (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
PubChem CID59226813
Molecular FormulaC44H46O9
Molecular Weight718.84 g/mol
Exact Mass718.31
IUPAC Name(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
SMILESCOc1ccc(COCC2(COCc3ccc(OC)cc3)OC(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C44H46O9/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/h3-25,40-42H,26-32H2,1-2H3/t40-,41-,42+/m1/s1
InChIKeyDVGYPQYDDHXJNL-UJYRSYRGSA-N
XLogP7.49
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849
(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 163784650
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 70907910
(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
CID 58895868
(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 70558414
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 175677956
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
CID 14835478

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-one?
The IUPAC name of (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one (CID 59226813) is (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one.
What is the SMILES notation for (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one?
The canonical SMILES for (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one 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-one?
The InChIKey is DVGYPQYDDHXJNL-UJYRSYRGSA-N. The full InChI is InChI=1S/C44H46O9/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/h3-25,40-42H,26-32H2,1-2H3/t40-,41-,42+/m1/s1.
What are the key properties of (3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one?
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one has a molecular weight of 718.84 g/mol, XLogP of 7.49, 19 rotatable bonds, 0 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-one is sourced from PubChem (CID 59226813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).