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

C16H18O3 — CID 118479513

IUPAC(3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)C[C@@]2(C)C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3C12
InChIInChI=1S/C16H18O3/c1-8-5-6-11-9(2)15(18)19-14(11)13-10(3)12(17)7-16(8,13)4/h11,13-14H,1-3,5-7H2,4H3/t11-,13?,14-,16-/m0/s1
InChIKeyPMLKDJRKOGIQGT-WJQULIJNSA-N
MW258.32 g/mol
LogP2.59
Rot. Bonds

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

(3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 118479513) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID118479513
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)C[C@@]2(C)C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3C12
InChIInChI=1S/C16H18O3/c1-8-5-6-11-9(2)15(18)19-14(11)13-10(3)12(17)7-16(8,13)4/h11,13-14H,1-3,5-7H2,4H3/t11-,13?,14-,16-/m0/s1
InChIKeyPMLKDJRKOGIQGT-WJQULIJNSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.59
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 (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione (CID 118479513) is (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione is C=C1C(=O)C[C@@]2(C)C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3C12.
What is the InChIKey of (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is PMLKDJRKOGIQGT-WJQULIJNSA-N. The full InChI is InChI=1S/C16H18O3/c1-8-5-6-11-9(2)15(18)19-14(11)13-10(3)12(17)7-16(8,13)4/h11,13-14H,1-3,5-7H2,4H3/t11-,13?,14-,16-/m0/s1.
What are the key properties of (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione?
(3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 258.32 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 118479513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).