(3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

C17H24O2 — CID 162978007

IUPAC(3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]2(C)C(=C)CC[C@@]12C
InChIInChI=1S/C17H24O2/c1-10-6-7-13-12(3)15(18)19-14(13)17(5)11(2)8-9-16(10,17)4/h12-14H,1-2,6-9H2,3-5H3/t12-,13+,14+,16+,17-/m1/s1
InChIKeyFFDIYXPONXMIJM-UAHISNFZSA-N
MW260.38 g/mol
LogP3.88
Rot. Bonds

About (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

(3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 162978007) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID162978007
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]2(C)C(=C)CC[C@@]12C
InChIInChI=1S/C17H24O2/c1-10-6-7-13-12(3)15(18)19-14(13)17(5)11(2)8-9-16(10,17)4/h12-14H,1-2,6-9H2,3-5H3/t12-,13+,14+,16+,17-/m1/s1
InChIKeyFFDIYXPONXMIJM-UAHISNFZSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

(3S,3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14413453
(3R,3aS,5aS,6R,9aS,9bR)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163009014
(3S,3aS,5aR,9aR,9bR)-9a-hydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 102078370
(3aR,9S,9aR,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 22297206
(1R,2R,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
CID 162938058
6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846363
(1R,2R,5R,6R,10S,12S,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 22297766
(3R,3aS,6S,7R,8S,8aR)-8-hydroxy-3,6,8-trimethylspiro[3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
CID 15599887
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 10658193
4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid
CID 162999465

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (CID 162978007) is (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is C=C1CC[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]2(C)C(=C)CC[C@@]12C.
What is the InChIKey of (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is FFDIYXPONXMIJM-UAHISNFZSA-N. The full InChI is InChI=1S/C17H24O2/c1-10-6-7-13-12(3)15(18)19-14(13)17(5)11(2)8-9-16(10,17)4/h12-14H,1-2,6-9H2,3-5H3/t12-,13+,14+,16+,17-/m1/s1.
What are the key properties of (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
(3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 260.38 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS,9aS,9bS)-3,6a,9a-trimethyl-6,9-dimethylidene-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162978007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).