(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

C15H16O4 — CID 162859899

IUPAC(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12
InChIInChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,10,12-14,17H,3-4H2,1-2H3/t10-,12+,13+,14+/m0/s1
InChIKeyLLUKLZVIROBDGI-IGHBBLSQSA-N
MW260.29 g/mol
LogP1.31
Rot. Bonds

About (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione (PubChem CID 162859899) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
PubChem CID162859899
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12
InChIInChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,10,12-14,17H,3-4H2,1-2H3/t10-,12+,13+,14+/m0/s1
InChIKeyLLUKLZVIROBDGI-IGHBBLSQSA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione with MolForge

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Related Compounds

(4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate
CID 78178711
(3aR,4R,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-carbaldehyde
CID 123384778
[(3aR,4S,9aS,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162992812
(3aS,8aS,9R,9aS)-9-hydroxy-8-(hydroxymethyl)-5-methyl-1-methylidene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2,6-dione
CID 101122885
4-hydroxy-3,6,9-trimethyl-4,5,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
CID 163002566
[(3aR,4S,8aR,9S,9aR)-9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate
CID 38357098
(1R,3S,5S,6R,10S,11R)-5-hydroxy-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
CID 155514648
[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 132525609
[(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 162844762
(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one
CID 139190613
(10Z)-4,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 101297727
(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 25179931

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione (CID 162859899) is (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione is C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12.
What is the InChIKey of (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is LLUKLZVIROBDGI-IGHBBLSQSA-N. The full InChI is InChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,10,12-14,17H,3-4H2,1-2H3/t10-,12+,13+,14+/m0/s1.
What are the key properties of (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 260.29 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 162859899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).