(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

C15H24O5 — CID 14137524

IUPAC(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@H](O)[C@@]21CO
InChIInChI=1S/C15H24O5/c1-8-9-5-6-14(2,19)10-3-4-11(17)15(10,7-16)12(9)20-13(8)18/h8-12,16-17,19H,3-7H2,1-2H3/t8-,9-,10-,11-,12+,14+,15-/m0/s1
InChIKeyCXQKKABJCOZWFO-SQXDPAAESA-N
MW284.35 g/mol
LogP0.46
Rot. Bonds1

About (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 14137524) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID14137524
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@H](O)[C@@]21CO
InChIInChI=1S/C15H24O5/c1-8-9-5-6-14(2,19)10-3-4-11(17)15(10,7-16)12(9)20-13(8)18/h8-12,16-17,19H,3-7H2,1-2H3/t8-,9-,10-,11-,12+,14+,15-/m0/s1
InChIKeyCXQKKABJCOZWFO-SQXDPAAESA-N
XLogP0.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 14137524) is (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@H](O)[C@@]21CO.
What is the InChIKey of (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is CXQKKABJCOZWFO-SQXDPAAESA-N. The full InChI is InChI=1S/C15H24O5/c1-8-9-5-6-14(2,19)10-3-4-11(17)15(10,7-16)12(9)20-13(8)18/h8-12,16-17,19H,3-7H2,1-2H3/t8-,9-,10-,11-,12+,14+,15-/m0/s1.
What are the key properties of (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 284.35 g/mol, XLogP of 0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 14137524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).