(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

C15H22O5 — CID 162893257

IUPAC(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)C[C@@]3(C)O)[C@@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-9,12,16,18-19H,4-6H2,1-3H3/t7-,8-,9-,12-,14-,15+/m0/s1
InChIKeyYZKOCDPFUHYTHX-WDLGUKJKSA-N
MW282.34 g/mol
LogP0.52
Rot. Bonds

About (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 162893257) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID162893257
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)C[C@@]3(C)O)[C@@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-9,12,16,18-19H,4-6H2,1-3H3/t7-,8-,9-,12-,14-,15+/m0/s1
InChIKeyYZKOCDPFUHYTHX-WDLGUKJKSA-N
XLogP0.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

(1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,14.03,12.04,8.016,25.017,21]hexacosa-3(12),16(25)-diene-6,19,26-trione
CID 101087895
6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 3807142
3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14486963
(3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 23265302
(3R,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 14413705
(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
(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 155521064
[(3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
CID 101115958
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905
(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 15720108

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (CID 162893257) is (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)C[C@@]3(C)O)[C@@](C)(O)CC[C@@H]12.
What is the InChIKey of (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is YZKOCDPFUHYTHX-WDLGUKJKSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-9,12,16,18-19H,4-6H2,1-3H3/t7-,8-,9-,12-,14-,15+/m0/s1.
What are the key properties of (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 282.34 g/mol, XLogP of 0.52, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162893257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).