(3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol

C21H36O3S — CID 57315914

IUPAC(3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol
SMILESCCC[C@H](O)CCS(=O)(=O)[C@@]1(C2CCCCC2)C(C)=CC=CC1(C)C
InChIInChI=1S/C21H36O3S/c1-5-10-19(22)14-16-25(23,24)21(18-12-7-6-8-13-18)17(2)11-9-15-20(21,3)4/h9,11,15,18-19,22H,5-8,10,12-14,16H2,1-4H3/t19-,21+/m0/s1
InChIKeyPWTIVSGHXBMRCE-PZJWPPBQSA-N
MW368.58 g/mol
LogP4.81
Rot. Bonds7

About (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol

(3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol (PubChem CID 57315914) has the molecular formula C21H36O3S and a molecular weight of 368.58 g/mol. Its IUPAC name is (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol
PubChem CID57315914
Molecular FormulaC21H36O3S
Molecular Weight368.58 g/mol
Exact Mass368.24
IUPAC Name(3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol
SMILESCCC[C@H](O)CCS(=O)(=O)[C@@]1(C2CCCCC2)C(C)=CC=CC1(C)C
InChIInChI=1S/C21H36O3S/c1-5-10-19(22)14-16-25(23,24)21(18-12-7-6-8-13-18)17(2)11-9-15-20(21,3)4/h9,11,15,18-19,22H,5-8,10,12-14,16H2,1-4H3/t19-,21+/m0/s1
InChIKeyPWTIVSGHXBMRCE-PZJWPPBQSA-N
XLogP4.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol?
The IUPAC name of (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol (CID 57315914) is (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol.
What is the SMILES notation for (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol?
The canonical SMILES for (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol is CCC[C@H](O)CCS(=O)(=O)[C@@]1(C2CCCCC2)C(C)=CC=CC1(C)C.
What is the InChIKey of (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol?
The InChIKey is PWTIVSGHXBMRCE-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H36O3S/c1-5-10-19(22)14-16-25(23,24)21(18-12-7-6-8-13-18)17(2)11-9-15-20(21,3)4/h9,11,15,18-19,22H,5-8,10,12-14,16H2,1-4H3/t19-,21+/m0/s1.
What are the key properties of (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol?
(3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol has a molecular weight of 368.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol is sourced from PubChem (CID 57315914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).