(3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

C15H18O3 — CID 71613571

IUPAC(3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-11,13-14H,1,3-6H2,2H3/t8-,10-,11-,13-,14-/m0/s1
InChIKeyHFEIGOVBMFYQTI-WUGNMRFOSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

About (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

(3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 71613571) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID71613571
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-11,13-14H,1,3-6H2,2H3/t8-,10-,11-,13-,14-/m0/s1
InChIKeyHFEIGOVBMFYQTI-WUGNMRFOSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione with MolForge

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Related Compounds

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(3aR,4aS,7aS,8S,9aR)-Decahydro-4a,8-dimethyl-3-methyleneazuleno(6,5-b)furan-2,5-dione
CID 167852
(3aS,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
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3,6,9-Trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-one
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(3aR,4aR,7aR,8R,9aR)-3,3a,4,4a,7a,8,9,9a-Octahydro-8-methyl-3-methyleneazuleno(6,5-b)furan-2,5-dione
CID 22226

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (CID 71613571) is (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is C=C1C(=O)C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.
What is the InChIKey of (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is HFEIGOVBMFYQTI-WUGNMRFOSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-11,13-14H,1,3-6H2,2H3/t8-,10-,11-,13-,14-/m0/s1.
What are the key properties of (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
(3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 246.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 71613571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).