(3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol

C24H34O5S — CID 101201530

IUPAC(3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol
SMILESCc1ccc(S(=O)(=O)[C@@H]([C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)C(C)(C)O)cc1
InChIInChI=1S/C24H34O5S/c1-17(2)22(29-16-19-9-7-6-8-10-19)15-21(25)23(24(4,5)26)30(27,28)20-13-11-18(3)12-14-20/h6-14,17,21-23,25-26H,15-16H2,1-5H3/t21-,22+,23-/m0/s1
InChIKeyNETYHCCCJCRQBP-ZRBLBEILSA-N
MW434.60 g/mol
LogP3.90
Rot. Bonds10

About (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol

(3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol (PubChem CID 101201530) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol.

Molecular Properties

Compound Name(3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol
PubChem CID101201530
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name(3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol
SMILESCc1ccc(S(=O)(=O)[C@@H]([C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)C(C)(C)O)cc1
InChIInChI=1S/C24H34O5S/c1-17(2)22(29-16-19-9-7-6-8-10-19)15-21(25)23(24(4,5)26)30(27,28)20-13-11-18(3)12-14-20/h6-14,17,21-23,25-26H,15-16H2,1-5H3/t21-,22+,23-/m0/s1
InChIKeyNETYHCCCJCRQBP-ZRBLBEILSA-N
XLogP3.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol?
The IUPAC name of (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol (CID 101201530) is (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol.
What is the SMILES notation for (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol?
The canonical SMILES for (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol is Cc1ccc(S(=O)(=O)[C@@H]([C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)C(C)(C)O)cc1.
What is the InChIKey of (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol?
The InChIKey is NETYHCCCJCRQBP-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H34O5S/c1-17(2)22(29-16-19-9-7-6-8-10-19)15-21(25)23(24(4,5)26)30(27,28)20-13-11-18(3)12-14-20/h6-14,17,21-23,25-26H,15-16H2,1-5H3/t21-,22+,23-/m0/s1.
What are the key properties of (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol?
(3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol has a molecular weight of 434.60 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2,7-dimethyl-3-(4-methylphenyl)sulfonyl-6-phenylmethoxyoctane-2,4-diol is sourced from PubChem (CID 101201530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).