(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol

C23H30O2S — CID 71613156

IUPAC(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol
SMILESC=CC[C@H](O)[C@@H](CC(C)(C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O2S/c1-6-9-21(24)20(16-23(3,4)5)19-10-7-8-11-22(19)26(25)18-14-12-17(2)13-15-18/h6-8,10-15,20-21,24H,1,9,16H2,2-5H3/t20-,21-,26-/m0/s1
InChIKeyDILHWMWZTRPNED-WOVHNISZSA-N
MW370.56 g/mol
LogP5.62
Rot. Bonds7

About (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol

(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol (PubChem CID 71613156) has the molecular formula C23H30O2S and a molecular weight of 370.56 g/mol. Its IUPAC name is (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol.

Molecular Properties

Compound Name(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol
PubChem CID71613156
Molecular FormulaC23H30O2S
Molecular Weight370.56 g/mol
Exact Mass370.20
IUPAC Name(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol
SMILESC=CC[C@H](O)[C@@H](CC(C)(C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O2S/c1-6-9-21(24)20(16-23(3,4)5)19-10-7-8-11-22(19)26(25)18-14-12-17(2)13-15-18/h6-8,10-15,20-21,24H,1,9,16H2,2-5H3/t20-,21-,26-/m0/s1
InChIKeyDILHWMWZTRPNED-WOVHNISZSA-N
XLogP5.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol?
The IUPAC name of (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol (CID 71613156) is (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol.
What is the SMILES notation for (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol?
The canonical SMILES for (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol is C=CC[C@H](O)[C@@H](CC(C)(C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol?
The InChIKey is DILHWMWZTRPNED-WOVHNISZSA-N. The full InChI is InChI=1S/C23H30O2S/c1-6-9-21(24)20(16-23(3,4)5)19-10-7-8-11-22(19)26(25)18-14-12-17(2)13-15-18/h6-8,10-15,20-21,24H,1,9,16H2,2-5H3/t20-,21-,26-/m0/s1.
What are the key properties of (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol?
(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol has a molecular weight of 370.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]oct-1-en-4-ol is sourced from PubChem (CID 71613156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).