3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

C17H26O3S — CID 123657491

IUPAC3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESCC1C(=O)C2CCCC(O)C2C(=O)C1SC1CCCCC1
InChIInChI=1S/C17H26O3S/c1-10-15(19)12-8-5-9-13(18)14(12)16(20)17(10)21-11-6-3-2-4-7-11/h10-14,17-18H,2-9H2,1H3
InChIKeyYAKQCXRJJRNTTP-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.99
Rot. Bonds2

About 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (PubChem CID 123657491) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
PubChem CID123657491
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESCC1C(=O)C2CCCC(O)C2C(=O)C1SC1CCCCC1
InChIInChI=1S/C17H26O3S/c1-10-15(19)12-8-5-9-13(18)14(12)16(20)17(10)21-11-6-3-2-4-7-11/h10-14,17-18H,2-9H2,1H3
InChIKeyYAKQCXRJJRNTTP-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione with MolForge

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Related Compounds

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trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
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2-[1-(2-hydroxycycloheptyl)pyrrolidin-2-yl]cyclohexan-1-one
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tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
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trans-(1S,2S)-cyclooctane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The IUPAC name of 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (CID 123657491) is 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.
What is the SMILES notation for 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The canonical SMILES for 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is CC1C(=O)C2CCCC(O)C2C(=O)C1SC1CCCCC1.
What is the InChIKey of 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The InChIKey is YAKQCXRJJRNTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-10-15(19)12-8-5-9-13(18)14(12)16(20)17(10)21-11-6-3-2-4-7-11/h10-14,17-18H,2-9H2,1H3.
What are the key properties of 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione has a molecular weight of 310.46 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is sourced from PubChem (CID 123657491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).