(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione

C15H22O4 — CID 163001980

IUPAC(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
SMILESC[C@@H]1C[C@H]2OC(=O)[C@@](C)(O)[C@H]2C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-6-11-10(15(3,18)13(17)19-11)7-14(2)9(8)4-5-12(14)16/h8-11,18H,4-7H2,1-3H3/t8-,9+,10+,11-,14+,15+/m1/s1
InChIKeyDQXGQJRINZEDMO-HUAZEDOHSA-N
MW266.34 g/mol
LogP1.69
Rot. Bonds

About (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione

(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione (PubChem CID 163001980) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione.

Molecular Properties

Compound Name(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
PubChem CID163001980
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
SMILESC[C@@H]1C[C@H]2OC(=O)[C@@](C)(O)[C@H]2C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-6-11-10(15(3,18)13(17)19-11)7-14(2)9(8)4-5-12(14)16/h8-11,18H,4-7H2,1-3H3/t8-,9+,10+,11-,14+,15+/m1/s1
InChIKeyDQXGQJRINZEDMO-HUAZEDOHSA-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 (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-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
(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide
CID 54671717
Tetrahydrohelenalin
CID 16745539
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 14996424
(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
2,3,11Beta,13-Tetrahydroaromaticin
CID 57398174
(3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 11780449
(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
(3R,3aS,6S,7R,8S,8aR)-8-hydroxy-3,6,8-trimethylspiro[3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
CID 15599887
6a-Hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 72742677
[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate
CID 102117103
(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 (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione?
The IUPAC name of (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione (CID 163001980) is (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione.
What is the SMILES notation for (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione?
The canonical SMILES for (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione is C[C@@H]1C[C@H]2OC(=O)[C@@](C)(O)[C@H]2C[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione?
The InChIKey is DQXGQJRINZEDMO-HUAZEDOHSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-6-11-10(15(3,18)13(17)19-11)7-14(2)9(8)4-5-12(14)16/h8-11,18H,4-7H2,1-3H3/t8-,9+,10+,11-,14+,15+/m1/s1.
What are the key properties of (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione?
(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-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 (1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione is sourced from PubChem (CID 163001980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).