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

C38H44O6 — CID 70558417

IUPAC(3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCc1ccc(COCC2(COCc3ccc(C)cc3)OC(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C)cc1
InChIInChI=1S/C38H44O6/c1-28-14-18-33(19-15-28)22-40-26-38(27-41-23-34-20-16-29(2)17-21-34)30(3)35(42-24-31-10-6-4-7-11-31)36(37(39)44-38)43-25-32-12-8-5-9-13-32/h4-21,30,35-37,39H,22-27H2,1-3H3/t30-,35-,36+,37?/m0/s1
InChIKeyPRWRBTFZKPKEMB-IAWHYOMGSA-N
MW596.76 g/mol
LogP6.93
Rot. Bonds14

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

(3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol (PubChem CID 70558417) has the molecular formula C38H44O6 and a molecular weight of 596.76 g/mol. Its IUPAC name is (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol
PubChem CID70558417
Molecular FormulaC38H44O6
Molecular Weight596.76 g/mol
Exact Mass596.31
IUPAC Name(3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCc1ccc(COCC2(COCc3ccc(C)cc3)OC(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C)cc1
InChIInChI=1S/C38H44O6/c1-28-14-18-33(19-15-28)22-40-26-38(27-41-23-34-20-16-29(2)17-21-34)30(3)35(42-24-31-10-6-4-7-11-31)36(37(39)44-38)43-25-32-12-8-5-9-13-32/h4-21,30,35-37,39H,22-27H2,1-3H3/t30-,35-,36+,37?/m0/s1
InChIKeyPRWRBTFZKPKEMB-IAWHYOMGSA-N
XLogP6.93
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
(2S,3S,4S,5R)-2-[(4-methoxyphenyl)methoxymethyl]-3-methyl-2-[(4-methylphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 70558414
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol
CID 11958276
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol?
The IUPAC name of (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol (CID 70558417) is (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol is Cc1ccc(COCC2(COCc3ccc(C)cc3)OC(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C)cc1.
What is the InChIKey of (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol?
The InChIKey is PRWRBTFZKPKEMB-IAWHYOMGSA-N. The full InChI is InChI=1S/C38H44O6/c1-28-14-18-33(19-15-28)22-40-26-38(27-41-23-34-20-16-29(2)17-21-34)30(3)35(42-24-31-10-6-4-7-11-31)36(37(39)44-38)43-25-32-12-8-5-9-13-32/h4-21,30,35-37,39H,22-27H2,1-3H3/t30-,35-,36+,37?/m0/s1.
What are the key properties of (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol?
(3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol has a molecular weight of 596.76 g/mol, XLogP of 6.93, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-methyl-6,6-bis[(4-methylphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 70558417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).