(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione

C14H16O4 — CID 163103080

IUPAC(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@H]3[C@H](O)[C@H]12
InChIInChI=1S/C14H16O4/c1-6-5-10-11(7(2)14(17)18-10)13(16)12-8(6)3-4-9(12)15/h3-4,6,8,10-13,16H,2,5H2,1H3/t6-,8+,10+,11-,12+,13-/m1/s1
InChIKeySGRYFGWTDKJCPA-HMWDMTHZSA-N
MW248.28 g/mol
LogP0.86
Rot. Bonds

About (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione

(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione (PubChem CID 163103080) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
PubChem CID163103080
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@H]3[C@H](O)[C@H]12
InChIInChI=1S/C14H16O4/c1-6-5-10-11(7(2)14(17)18-10)13(16)12-8(6)3-4-9(12)15/h3-4,6,8,10-13,16H,2,5H2,1H3/t6-,8+,10+,11-,12+,13-/m1/s1
InChIKeySGRYFGWTDKJCPA-HMWDMTHZSA-N
XLogP0.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5R,5aR,8aR,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 6325688
(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione
CID 139454821
(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
(1R,2S,3S,7R,9R,10S)-2-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecane-5,14-dione
CID 16745538
6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 163038736
(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate
CID 74481262
9-hydroxy-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,7-b]furan-2,8-dione
CID 134867217
[(1R,2S,3S,7R,9R,10S,11S,12R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatetracyclo[8.4.0.03,7.012,14]tetradecan-2-yl] acetate
CID 163003511
(3aS,5S,5aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 148825887
[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
CID 162861833
(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 15139448
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione?
The IUPAC name of (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione (CID 163103080) is (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione.
What is the SMILES notation for (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione?
The canonical SMILES for (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione is C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@H]3[C@H](O)[C@H]12.
What is the InChIKey of (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione?
The InChIKey is SGRYFGWTDKJCPA-HMWDMTHZSA-N. The full InChI is InChI=1S/C14H16O4/c1-6-5-10-11(7(2)14(17)18-10)13(16)12-8(6)3-4-9(12)15/h3-4,6,8,10-13,16H,2,5H2,1H3/t6-,8+,10+,11-,12+,13-/m1/s1.
What are the key properties of (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione?
(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione has a molecular weight of 248.28 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione is sourced from PubChem (CID 163103080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).