(3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione

C15H22O4 — CID 162846365

IUPAC(3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@](C)(O)[C@@H]1CCC(=O)[C@]12C
InChIInChI=1S/C15H22O4/c1-8-9-6-7-14(2,18)10-4-5-11(16)15(10,3)12(9)19-13(8)17/h8-10,12,18H,4-7H2,1-3H3/t8-,9+,10-,12-,14-,15-/m0/s1
InChIKeyIUUCPMXTYQHRQG-JKPYSAAYSA-N
MW266.34 g/mol
LogP1.69
Rot. Bonds

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

(3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (PubChem CID 162846365) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID162846365
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@](C)(O)[C@@H]1CCC(=O)[C@]12C
InChIInChI=1S/C15H22O4/c1-8-9-6-7-14(2,18)10-4-5-11(16)15(10,3)12(9)19-13(8)17/h8-10,12,18H,4-7H2,1-3H3/t8-,9+,10-,12-,14-,15-/m0/s1
InChIKeyIUUCPMXTYQHRQG-JKPYSAAYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,3aR,5R,5aS,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 21723763
(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
(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide
CID 54671717
Tetrahydrohelenalin
CID 16745539
Dihydroisotenulin
CID 16745517
Dihydroergolide
CID 57403344
[(1S,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
CID 10314291
(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)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 15662709
(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
(1S,3aR,5S,5aS,8S,8aS,9aR)-8-hydroxy-8a-(hydroxymethyl)-1,5-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 101630675
2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid
CID 163046366

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (CID 162846365) is (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@](C)(O)[C@@H]1CCC(=O)[C@]12C.
What is the InChIKey of (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The InChIKey is IUUCPMXTYQHRQG-JKPYSAAYSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-9-6-7-14(2,18)10-4-5-11(16)15(10,3)12(9)19-13(8)17/h8-10,12,18H,4-7H2,1-3H3/t8-,9+,10-,12-,14-,15-/m0/s1.
What are the key properties of (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
(3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione has a molecular weight of 266.34 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 162846365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).