(2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one

C51H50O6 — CID 153362000

IUPAC(2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
SMILESCc1cc(OCc2ccccc2)c([C@@H]2O[C@H](COCc3ccccc3)C(=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc(C2CC2)cc1
InChIInChI=1S/C51H50O6/c1-36-28-46(54-32-39-16-8-3-9-17-39)45(30-44(36)29-37-22-24-42(25-23-37)43-26-27-43)49-51(56-34-41-20-12-5-13-21-41)50(55-33-40-18-10-4-11-19-40)48(52)47(57-49)35-53-31-38-14-6-2-7-15-38/h2-25,28,30,43,47,49-51H,26-27,29,31-35H2,1H3/t47-,49+,50+,51+/m1/s1
InChIKeyZQUPADRVHGYBJH-JTIYJVSASA-N
MW758.96 g/mol
LogP10.44
Rot. Bonds17

About (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one

(2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one (PubChem CID 153362000) has the molecular formula C51H50O6 and a molecular weight of 758.96 g/mol. Its IUPAC name is (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
PubChem CID153362000
Molecular FormulaC51H50O6
Molecular Weight758.96 g/mol
Exact Mass758.36
IUPAC Name(2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
SMILESCc1cc(OCc2ccccc2)c([C@@H]2O[C@H](COCc3ccccc3)C(=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc(C2CC2)cc1
InChIInChI=1S/C51H50O6/c1-36-28-46(54-32-39-16-8-3-9-17-39)45(30-44(36)29-37-22-24-42(25-23-37)43-26-27-43)49-51(56-34-41-20-12-5-13-21-41)50(55-33-40-18-10-4-11-19-40)48(52)47(57-49)35-53-31-38-14-6-2-7-15-38/h2-25,28,30,43,47,49-51H,26-27,29,31-35H2,1H3/t47-,49+,50+,51+/m1/s1
InChIKeyZQUPADRVHGYBJH-JTIYJVSASA-N
XLogP10.44
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one with MolForge

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Related Compounds

(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 20825256
(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 59243507
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol
CID 11411649
2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 86714094
1-bromo-5-[(4-ethylphenyl)methyl]-4-methyl-2-phenylmethoxybenzene
CID 59243503
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
(2R,4S,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enyl-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-one
CID 10629578
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
(2S,3S,6S)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-one
CID 11302737

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one?
The IUPAC name of (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one (CID 153362000) is (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one?
The canonical SMILES for (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one is Cc1cc(OCc2ccccc2)c([C@@H]2O[C@H](COCc3ccccc3)C(=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc(C2CC2)cc1.
What is the InChIKey of (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one?
The InChIKey is ZQUPADRVHGYBJH-JTIYJVSASA-N. The full InChI is InChI=1S/C51H50O6/c1-36-28-46(54-32-39-16-8-3-9-17-39)45(30-44(36)29-37-22-24-42(25-23-37)43-26-27-43)49-51(56-34-41-20-12-5-13-21-41)50(55-33-40-18-10-4-11-19-40)48(52)47(57-49)35-53-31-38-14-6-2-7-15-38/h2-25,28,30,43,47,49-51H,26-27,29,31-35H2,1H3/t47-,49+,50+,51+/m1/s1.
What are the key properties of (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one?
(2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one has a molecular weight of 758.96 g/mol, XLogP of 10.44, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one is sourced from PubChem (CID 153362000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).