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

C15H20O4 — CID 14285660

IUPAC(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1[C@H](O)C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7-11,13-14,16H,1,4-5H2,2-3H3/t7-,8+,9-,10-,11+,13-,14-/m0/s1
InChIKeyMUROMQNYCWNWFJ-NNDJVZAJSA-N
MW264.32 g/mol
LogP1.33
Rot. Bonds

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

(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (PubChem CID 14285660) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
PubChem CID14285660
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1[C@H](O)C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7-11,13-14,16H,1,4-5H2,2-3H3/t7-,8+,9-,10-,11+,13-,14-/m0/s1
InChIKeyMUROMQNYCWNWFJ-NNDJVZAJSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(3aR,9R,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 5317846
3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 5251864
4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15628151
(3S,3aR,4S,6aR,8S,9R,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162992585
(3R,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162992582
(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
CID 101356936
6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 72796568
8-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162955134
(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163025229
(3S,3aS,6R,6aR,8S,9aR,9bS)-6,8-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15127109
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (CID 14285660) is (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is C=C1[C@H](O)C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12.
What is the InChIKey of (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is MUROMQNYCWNWFJ-NNDJVZAJSA-N. The full InChI is InChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7-11,13-14,16H,1,4-5H2,2-3H3/t7-,8+,9-,10-,11+,13-,14-/m0/s1.
What are the key properties of (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 264.32 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 14285660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).