(3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

C15H20O4 — CID 11139989

IUPAC(3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@H]3[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h8-10,12-13,18H,1,4-6H2,2-3H3/t8-,9+,10-,12+,13+,15-/m1/s1
InChIKeyZYSPQNWXTOPYEA-XCBWYEDLSA-N
MW264.32 g/mol
LogP1.47
Rot. Bonds

About (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

(3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 11139989) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID11139989
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@H]3[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h8-10,12-13,18H,1,4-6H2,2-3H3/t8-,9+,10-,12+,13+,15-/m1/s1
InChIKeyZYSPQNWXTOPYEA-XCBWYEDLSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (CID 11139989) is (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is C=C1C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@H]3[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is ZYSPQNWXTOPYEA-XCBWYEDLSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h8-10,12-13,18H,1,4-6H2,2-3H3/t8-,9+,10-,12+,13+,15-/m1/s1.
What are the key properties of (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
(3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 264.32 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 11139989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).