(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one

C16H22O3 — CID 163087325

IUPAC(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
SMILESCC1=C2CC[C@](C)(O)[C@@H]2CC2=C(C)C(=O)O[C@@]2(C)C1
InChIInChI=1S/C16H22O3/c1-9-8-16(4)12(10(2)14(17)19-16)7-13-11(9)5-6-15(13,3)18/h13,18H,5-8H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyXFKBZIHXTPWMQJ-KBMXLJTQSA-N
MW262.35 g/mol
LogP2.89
Rot. Bonds

About (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one

(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one (PubChem CID 163087325) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
PubChem CID163087325
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
SMILESCC1=C2CC[C@](C)(O)[C@@H]2CC2=C(C)C(=O)O[C@@]2(C)C1
InChIInChI=1S/C16H22O3/c1-9-8-16(4)12(10(2)14(17)19-16)7-13-11(9)5-6-15(13,3)18/h13,18H,5-8H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyXFKBZIHXTPWMQJ-KBMXLJTQSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one with MolForge

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Related Compounds

(1S,3aS,8R,8aR,9aS)-8-hydroxy-1,5,8-trimethyl-1-phenylselanyl-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 10597410
(1R,2R,9R,10S)-9-hydroxy-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.02,6]tetradec-5-ene-4,13-dione
CID 163014345
8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162912462
(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 162914696
8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162933298
(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 135045154
(4aS,8aR)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
CID 163189392
(8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
CID 171669711
2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one
CID 145005091
[(4aS,8R,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 14258972
4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 163139763
1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
CID 14038848

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one?
The IUPAC name of (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one (CID 163087325) is (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one?
The canonical SMILES for (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one is CC1=C2CC[C@](C)(O)[C@@H]2CC2=C(C)C(=O)O[C@@]2(C)C1.
What is the InChIKey of (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one?
The InChIKey is XFKBZIHXTPWMQJ-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H22O3/c1-9-8-16(4)12(10(2)14(17)19-16)7-13-11(9)5-6-15(13,3)18/h13,18H,5-8H2,1-4H3/t13-,15+,16+/m1/s1.
What are the key properties of (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one?
(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 163087325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).