(3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C15H22O4 — CID 155528149

IUPAC(3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)O
InChIInChI=1S/C15H22O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,8-13,16,18H,5-6H2,1-3H3/t8-,9+,10+,11-,12+,13+,15+/m0/s1
InChIKeyLPIKLQYERDVLLX-FNTRQBMGSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds

About (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 155528149) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID155528149
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)O
InChIInChI=1S/C15H22O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,8-13,16,18H,5-6H2,1-3H3/t8-,9+,10+,11-,12+,13+,15+/m0/s1
InChIKeyLPIKLQYERDVLLX-FNTRQBMGSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 155528149) is (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)O.
What is the InChIKey of (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is LPIKLQYERDVLLX-FNTRQBMGSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,8-13,16,18H,5-6H2,1-3H3/t8-,9+,10+,11-,12+,13+,15+/m0/s1.
What are the key properties of (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 155528149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).