(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol

C40H52O6S2 — CID 139091735

IUPAC(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
SMILESCc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1.Cc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1
InChIInChI=1S/2C20H26O3S/c2*1-15-8-11-18(12-9-15)24(23)14-20(22)16(2)19(21)13-10-17-6-4-3-5-7-17/h2*3-9,11-12,16,19-22H,10,13-14H2,1-2H3/t2*16-,19-,20-,24-/m11/s1
InChIKeyDHSZPWSYSQNKIT-QJCWNCKXSA-N
MW692.98 g/mol
LogP6.19
Rot. Bonds16

About (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol

(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol (PubChem CID 139091735) has the molecular formula C40H52O6S2 and a molecular weight of 692.98 g/mol. Its IUPAC name is (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
PubChem CID139091735
Molecular FormulaC40H52O6S2
Molecular Weight692.98 g/mol
Exact Mass692.32
IUPAC Name(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
SMILESCc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1.Cc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1
InChIInChI=1S/2C20H26O3S/c2*1-15-8-11-18(12-9-15)24(23)14-20(22)16(2)19(21)13-10-17-6-4-3-5-7-17/h2*3-9,11-12,16,19-22H,10,13-14H2,1-2H3/t2*16-,19-,20-,24-/m11/s1
InChIKeyDHSZPWSYSQNKIT-QJCWNCKXSA-N
XLogP6.19
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.98
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol with MolForge

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Related Compounds

4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol
CID 11188121
2-(4-Methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol
CID 12696516
1-(4-Methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol
CID 12696523
(1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 15174269
(1R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 15174270
(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
CID 51032434
[4-(Benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 102600722
Ditosyltrityl glycerol
CID 129759956
[(3R,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886653

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol?
The IUPAC name of (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol (CID 139091735) is (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol.
What is the SMILES notation for (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol?
The canonical SMILES for (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol is Cc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1.Cc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol?
The InChIKey is DHSZPWSYSQNKIT-QJCWNCKXSA-N. The full InChI is InChI=1S/2C20H26O3S/c2*1-15-8-11-18(12-9-15)24(23)14-20(22)16(2)19(21)13-10-17-6-4-3-5-7-17/h2*3-9,11-12,16,19-22H,10,13-14H2,1-2H3/t2*16-,19-,20-,24-/m11/s1.
What are the key properties of (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol?
(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol has a molecular weight of 692.98 g/mol, XLogP of 6.19, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol is sourced from PubChem (CID 139091735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).