(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one

C15H24O2 — CID 10014359

IUPAC(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one
SMILESC=CCCCC[C@]12CC[C@@H](OC)[C@H]1CCC2=O
InChIInChI=1S/C15H24O2/c1-3-4-5-6-10-15-11-9-13(17-2)12(15)7-8-14(15)16/h3,12-13H,1,4-11H2,2H3/t12-,13-,15+/m1/s1
InChIKeyKZWAGJCPXMTKKE-NFAWXSAZSA-N
MW236.35 g/mol
LogP3.51
Rot. Bonds6

About (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one

(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one (PubChem CID 10014359) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one
PubChem CID10014359
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one
SMILESC=CCCCC[C@]12CC[C@@H](OC)[C@H]1CCC2=O
InChIInChI=1S/C15H24O2/c1-3-4-5-6-10-15-11-9-13(17-2)12(15)7-8-14(15)16/h3,12-13H,1,4-11H2,2H3/t12-,13-,15+/m1/s1
InChIKeyKZWAGJCPXMTKKE-NFAWXSAZSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-Butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 153378386
(1R,4R,6S,8S)-6-ethenyl-9a-iodo-1-methoxy-3a,4,6,8-tetramethyl-9-methylidene-1,2,3,4,7,8-hexahydrocyclopenta[8]annulen-5-one
CID 173891848
(3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 10353515
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10609082
(3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10655439
[(1S,3S)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate
CID 10681414
(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10774743
[(1S,3R)-3-but-3-enoyl-3,4,4-trimethylcyclopentyl] acetate
CID 10799968
(2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10847540
(3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 13484568
(3aS,4R,6aR)-4-methoxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 14047118
(3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 14047122

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The IUPAC name of (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one (CID 10014359) is (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one is C=CCCCC[C@]12CC[C@@H](OC)[C@H]1CCC2=O.
What is the InChIKey of (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The InChIKey is KZWAGJCPXMTKKE-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-5-6-10-15-11-9-13(17-2)12(15)7-8-14(15)16/h3,12-13H,1,4-11H2,2H3/t12-,13-,15+/m1/s1.
What are the key properties of (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one is sourced from PubChem (CID 10014359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).