(3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol

C30H38O5S — CID 11466373

IUPAC(3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol
SMILESCc1ccc(S(=O)(=O)[C@H]([C@H](O)CCc2ccccc2)[C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C30H38O5S/c1-22(2)29(35-21-25-12-8-5-9-13-25)20-28(32)30(27(31)19-16-24-10-6-4-7-11-24)36(33,34)26-17-14-23(3)15-18-26/h4-15,17-18,22,27-32H,16,19-21H2,1-3H3/t27-,28+,29-,30-/m1/s1
InChIKeyZKLOEOUTOUVDER-GOGZTAQTSA-N
MW510.70 g/mol
LogP5.12
Rot. Bonds13

About (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol

(3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol (PubChem CID 11466373) has the molecular formula C30H38O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol.

Molecular Properties

Compound Name(3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol
PubChem CID11466373
Molecular FormulaC30H38O5S
Molecular Weight510.70 g/mol
Exact Mass510.24
IUPAC Name(3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol
SMILESCc1ccc(S(=O)(=O)[C@H]([C@H](O)CCc2ccccc2)[C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C30H38O5S/c1-22(2)29(35-21-25-12-8-5-9-13-25)20-28(32)30(27(31)19-16-24-10-6-4-7-11-24)36(33,34)26-17-14-23(3)15-18-26/h4-15,17-18,22,27-32H,16,19-21H2,1-3H3/t27-,28+,29-,30-/m1/s1
InChIKeyZKLOEOUTOUVDER-GOGZTAQTSA-N
XLogP5.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol with MolForge

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Related Compounds

5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
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4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
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CID 135062265
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
6,6-dicyclohexyl-3-methoxy-3-(4-methylsulfonylphenyl)-2H-pyran
CID 76326121
1-[(2S)-3,3-difluoro-3-phenyl-2-phenylmethoxypropyl]sulfinyl-4-methylbenzene
CID 101624772
2-[4-[4-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
CID 118432413
(2-Cyclohepta-1,4,6-trien-1-yl-4-ethoxy-1-oxaspiro[5.5]undecan-9-yl)-[4-(difluoromethylsulfinyl)phenyl]methanol
CID 123652323
2-[4-[4-Methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
CID 123705457

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol?
The IUPAC name of (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol (CID 11466373) is (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol.
What is the SMILES notation for (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol?
The canonical SMILES for (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol is Cc1ccc(S(=O)(=O)[C@H]([C@H](O)CCc2ccccc2)[C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol?
The InChIKey is ZKLOEOUTOUVDER-GOGZTAQTSA-N. The full InChI is InChI=1S/C30H38O5S/c1-22(2)29(35-21-25-12-8-5-9-13-25)20-28(32)30(27(31)19-16-24-10-6-4-7-11-24)36(33,34)26-17-14-23(3)15-18-26/h4-15,17-18,22,27-32H,16,19-21H2,1-3H3/t27-,28+,29-,30-/m1/s1.
What are the key properties of (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol?
(3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol has a molecular weight of 510.70 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol is sourced from PubChem (CID 11466373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).