(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one

C19H30O3 — CID 18642699

IUPAC(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@@]12CC[C@H](O)[C@@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H]1CC2=O
InChIInChI=1S/C19H30O3/c1-19-10-9-17(21)15(16(19)12-18(19)22)8-7-14(20)11-13-5-3-2-4-6-13/h7-8,13-17,20-21H,2-6,9-12H2,1H3/b8-7+/t14-,15+,16+,17+,19-/m1/s1
InChIKeyNBOANGGNPFEIEH-CHBUZKMNSA-N
MW306.45 g/mol
LogP3.24
Rot. Bonds4

About (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one

(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one (PubChem CID 18642699) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
PubChem CID18642699
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@@]12CC[C@H](O)[C@@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H]1CC2=O
InChIInChI=1S/C19H30O3/c1-19-10-9-17(21)15(16(19)12-18(19)22)8-7-14(20)11-13-5-3-2-4-6-13/h7-8,13-17,20-21H,2-6,9-12H2,1H3/b8-7+/t14-,15+,16+,17+,19-/m1/s1
InChIKeyNBOANGGNPFEIEH-CHBUZKMNSA-N
XLogP3.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one (CID 18642699) is (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one is C[C@@]12CC[C@H](O)[C@@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H]1CC2=O.
What is the InChIKey of (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is NBOANGGNPFEIEH-CHBUZKMNSA-N. The full InChI is InChI=1S/C19H30O3/c1-19-10-9-17(21)15(16(19)12-18(19)22)8-7-14(20)11-13-5-3-2-4-6-13/h7-8,13-17,20-21H,2-6,9-12H2,1H3/b8-7+/t14-,15+,16+,17+,19-/m1/s1.
What are the key properties of (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 306.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).