(3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol

C29H36O5S — CID 101201533

IUPAC(3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol
SMILESCc1ccc(S(=O)(=O)[C@@H]([C@@H](O)C[C@H](CCc2ccccc2)OCc2ccccc2)C(C)(C)O)cc1
InChIInChI=1S/C29H36O5S/c1-22-14-18-26(19-15-22)35(32,33)28(29(2,3)31)27(30)20-25(17-16-23-10-6-4-7-11-23)34-21-24-12-8-5-9-13-24/h4-15,18-19,25,27-28,30-31H,16-17,20-21H2,1-3H3/t25-,27-,28-/m0/s1
InChIKeyRBFUJWPLZRXOIW-MYKRZTLLSA-N
MW496.67 g/mol
LogP4.88
Rot. Bonds12

About (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol

(3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol (PubChem CID 101201533) has the molecular formula C29H36O5S and a molecular weight of 496.67 g/mol. Its IUPAC name is (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol.

Molecular Properties

Compound Name(3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol
PubChem CID101201533
Molecular FormulaC29H36O5S
Molecular Weight496.67 g/mol
Exact Mass496.23
IUPAC Name(3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol
SMILESCc1ccc(S(=O)(=O)[C@@H]([C@@H](O)C[C@H](CCc2ccccc2)OCc2ccccc2)C(C)(C)O)cc1
InChIInChI=1S/C29H36O5S/c1-22-14-18-26(19-15-22)35(32,33)28(29(2,3)31)27(30)20-25(17-16-23-10-6-4-7-11-23)34-21-24-12-8-5-9-13-24/h4-15,18-19,25,27-28,30-31H,16-17,20-21H2,1-3H3/t25-,27-,28-/m0/s1
InChIKeyRBFUJWPLZRXOIW-MYKRZTLLSA-N
XLogP4.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol?
The IUPAC name of (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol (CID 101201533) is (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol.
What is the SMILES notation for (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol?
The canonical SMILES for (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol is Cc1ccc(S(=O)(=O)[C@@H]([C@@H](O)C[C@H](CCc2ccccc2)OCc2ccccc2)C(C)(C)O)cc1.
What is the InChIKey of (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol?
The InChIKey is RBFUJWPLZRXOIW-MYKRZTLLSA-N. The full InChI is InChI=1S/C29H36O5S/c1-22-14-18-26(19-15-22)35(32,33)28(29(2,3)31)27(30)20-25(17-16-23-10-6-4-7-11-23)34-21-24-12-8-5-9-13-24/h4-15,18-19,25,27-28,30-31H,16-17,20-21H2,1-3H3/t25-,27-,28-/m0/s1.
What are the key properties of (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol?
(3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol has a molecular weight of 496.67 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-6-phenylmethoxyoctane-2,4-diol is sourced from PubChem (CID 101201533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).