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

C16H26O5 — CID 162977726

IUPAC4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCOC1(C)CC(O)C2C(C)C(=O)OC2C2C1CCC2(C)O
InChIInChI=1S/C16H26O5/c1-8-11-10(17)7-16(3,20-4)9-5-6-15(2,19)12(9)13(11)21-14(8)18/h8-13,17,19H,5-7H2,1-4H3
InChIKeyGNOYOAVSOVORHF-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.11
Rot. Bonds1

About 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

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 (PubChem CID 162977726) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID162977726
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCOC1(C)CC(O)C2C(C)C(=O)OC2C2C1CCC2(C)O
InChIInChI=1S/C16H26O5/c1-8-11-10(17)7-16(3,20-4)9-5-6-15(2,19)12(9)13(11)21-14(8)18/h8-13,17,19H,5-7H2,1-4H3
InChIKeyGNOYOAVSOVORHF-UHFFFAOYSA-N
XLogP1.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(3S,3aR,4S,6R,9bR)-4,6-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10515893
6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14162546
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
(1S,3aR,5S,5aR,8S,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847975
(3S,3aR,4S,5aR,6R,9aR,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163187580
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 72796568
(3S,3aS,6R,6aR,8S,9aR,9bS)-6,8-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15127109
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-4,8-dihydroxy-3-methyl-6-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-9,2'-oxirane]-2-one
CID 11119471
(4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione
CID 67751811
(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 162977726) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(C)CC(O)C2C(C)C(=O)OC2C2C1CCC2(C)O.
What is the InChIKey of 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?
The InChIKey is GNOYOAVSOVORHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-8-11-10(17)7-16(3,20-4)9-5-6-15(2,19)12(9)13(11)21-14(8)18/h8-13,17,19H,5-7H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 298.38 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162977726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).