(E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one

C18H28O2 — CID 141034271

IUPAC(E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one
SMILESCCCC[C@H](C)CC(=O)/C=C/C12C=CCC1CC(O)C2
InChIInChI=1S/C18H28O2/c1-3-4-6-14(2)11-16(19)8-10-18-9-5-7-15(18)12-17(20)13-18/h5,8-10,14-15,17,20H,3-4,6-7,11-13H2,1-2H3/b10-8+/t14-,15?,17?,18?/m0/s1
InChIKeyYRQOLGAPZOMHLO-NSOMZXOPSA-N
MW276.42 g/mol
LogP4.05
Rot. Bonds7

About (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one

(E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one (PubChem CID 141034271) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one.

Molecular Properties

Compound Name(E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one
PubChem CID141034271
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one
SMILESCCCC[C@H](C)CC(=O)/C=C/C12C=CCC1CC(O)C2
InChIInChI=1S/C18H28O2/c1-3-4-6-14(2)11-16(19)8-10-18-9-5-7-15(18)12-17(20)13-18/h5,8-10,14-15,17,20H,3-4,6-7,11-13H2,1-2H3/b10-8+/t14-,15?,17?,18?/m0/s1
InChIKeyYRQOLGAPZOMHLO-NSOMZXOPSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one?
The IUPAC name of (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one (CID 141034271) is (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one.
What is the SMILES notation for (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one?
The canonical SMILES for (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one is CCCC[C@H](C)CC(=O)/C=C/C12C=CCC1CC(O)C2.
What is the InChIKey of (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one?
The InChIKey is YRQOLGAPZOMHLO-NSOMZXOPSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-4-6-14(2)11-16(19)8-10-18-9-5-7-15(18)12-17(20)13-18/h5,8-10,14-15,17,20H,3-4,6-7,11-13H2,1-2H3/b10-8+/t14-,15?,17?,18?/m0/s1.
What are the key properties of (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one?
(E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one has a molecular weight of 276.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-1-(2-hydroxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl)-5-methylnon-1-en-3-one is sourced from PubChem (CID 141034271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).