(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C16H22O2 — CID 135042538

IUPAC(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCC(C)(C)[C@H]1OC[C@@H]2CC(=O)C(C(=C)C)=C21
InChIInChI=1S/C16H22O2/c1-6-7-16(4,5)15-14-11(9-18-15)8-12(17)13(14)10(2)3/h6,11,15H,1-2,7-9H2,3-5H3/t11-,15-/m0/s1
InChIKeyTWGUCRFRSOOSNU-NHYWBVRUSA-N
MW246.35 g/mol
LogP3.45
Rot. Bonds4

About (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 135042538) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID135042538
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCC(C)(C)[C@H]1OC[C@@H]2CC(=O)C(C(=C)C)=C21
InChIInChI=1S/C16H22O2/c1-6-7-16(4,5)15-14-11(9-18-15)8-12(17)13(14)10(2)3/h6,11,15H,1-2,7-9H2,3-5H3/t11-,15-/m0/s1
InChIKeyTWGUCRFRSOOSNU-NHYWBVRUSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one with MolForge

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Related Compounds

(3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one
CID 11183141
(3Z)-3-ethenyl-5-methoxy-4,8,11,11-tetramethylbicyclo[5.3.1]undeca-3,7-dien-2-one
CID 11323315
(3S,6aS)-3-cyclohexyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 49817426
(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135023296
3-But-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135023427
(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135042519
3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
CID 59946434
(3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one
CID 91283371
5-methoxy-2,2-dimethyl-4,5-dihydro-3H-inden-1-one
CID 163215039
2-prop-2-enoxyspiro[2H-indene-1,1'-cyclohexane]-4-one
CID 175502092
(5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one
CID 11736726
(3Z,8S,11S)-9-oxatricyclo[6.5.1.011,14]tetradeca-1(14),3-dien-13-one
CID 11769616

Frequently Asked Questions

What is the IUPAC name of (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 135042538) is (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C=CCC(C)(C)[C@H]1OC[C@@H]2CC(=O)C(C(=C)C)=C21.
What is the InChIKey of (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is TWGUCRFRSOOSNU-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H22O2/c1-6-7-16(4,5)15-14-11(9-18-15)8-12(17)13(14)10(2)3/h6,11,15H,1-2,7-9H2,3-5H3/t11-,15-/m0/s1.
What are the key properties of (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 246.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 135042538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).