(3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one

C13H18O2 — CID 11830593

IUPAC(3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCCCC[C@@H]1OCC2=CC(=O)C[C@H]21
InChIInChI=1S/C13H18O2/c1-2-3-4-5-6-13-12-8-11(14)7-10(12)9-15-13/h2,7,12-13H,1,3-6,8-9H2/t12-,13+/m1/s1
InChIKeyFBVQXZGRAMZWAC-OLZOCXBDSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds5

About (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one

(3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 11830593) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
PubChem CID11830593
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCCCC[C@@H]1OCC2=CC(=O)C[C@H]21
InChIInChI=1S/C13H18O2/c1-2-3-4-5-6-13-12-8-11(14)7-10(12)9-15-13/h2,7,12-13H,1,3-6,8-9H2/t12-,13+/m1/s1
InChIKeyFBVQXZGRAMZWAC-OLZOCXBDSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.65
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'}

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Launch Full Analysis

Related Compounds

(5Alpha,8Alpha)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide
CID 3013843
(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
CID 24970922
(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
CID 71694469
(3aS,5E,10S,11aS)-6,10-dimethyl-3-methylidene-4,8,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,7-dione
CID 9837799
(3R)-3-methyl-3-(4-methylpent-3-enyl)-3a,4-dihydro-1H-cyclopenta[c]furan-5-one
CID 24779709
Curdionolide B
CID 44254211
(9aS,9bR)-3,6,9-trimethyl-4,5,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
CID 10900864
Anhydroverlotorin
CID 14355472
10-Methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
CID 325147
1,5,8-Trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione
CID 78298754
3,6,9-Trimethyl-4,5,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
CID 85308350
(3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
CID 162921484

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one (CID 11830593) is (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one is C=CCCCC[C@@H]1OCC2=CC(=O)C[C@H]21.
What is the InChIKey of (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is FBVQXZGRAMZWAC-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-5-6-13-12-8-11(14)7-10(12)9-15-13/h2,7,12-13H,1,3-6,8-9H2/t12-,13+/m1/s1.
What are the key properties of (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one?
(3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3-hex-5-enyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 11830593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).