(3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

C15H22O4 — CID 11311642

IUPAC(3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC(=O)[C@@H](C)[C@H]21
InChIInChI=1S/C15H22O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h7-10,12-13,18H,4-6H2,1-3H3/t7-,8+,9-,10+,12-,13-,15+/m0/s1
InChIKeyHWMHVPGJPQEKFZ-IGRWEYARSA-N
MW266.34 g/mol
LogP1.55
Rot. Bonds

About (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

(3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (PubChem CID 11311642) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
PubChem CID11311642
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC(=O)[C@@H](C)[C@H]21
InChIInChI=1S/C15H22O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h7-10,12-13,18H,4-6H2,1-3H3/t7-,8+,9-,10+,12-,13-,15+/m0/s1
InChIKeyHWMHVPGJPQEKFZ-IGRWEYARSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione with MolForge

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Related Compounds

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(3S,3aS,5S,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 44457161
(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide
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(3S,3aR,4S,6R,6aR,9R,9aS,9bS)-4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76311764
(3S,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76329873
(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
(3R,3aS,6S,6aS,8R,9aR,9bR)-8-hydroxy-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 15662710
(1R,3aR,5R,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 44460854
(3S,3aS,6R,6aS,9aS,9bR)-6,6a-dihydroxy-3,6,9a-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 12115381
(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 14285660
(3S,3aS,6R,6aR,9aR,9bR)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846364

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (CID 11311642) is (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC(=O)[C@@H](C)[C@H]21.
What is the InChIKey of (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is HWMHVPGJPQEKFZ-IGRWEYARSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h7-10,12-13,18H,4-6H2,1-3H3/t7-,8+,9-,10+,12-,13-,15+/m0/s1.
What are the key properties of (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
(3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 266.34 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 11311642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).