6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione

C15H22O4 — CID 162846363

IUPAC6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESCC1C(=O)OC2C1CCC(C)(O)C1CCC(=O)C21C
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
InChIKeyIUUCPMXTYQHRQG-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.69
Rot. Bonds

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

6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (PubChem CID 162846363) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 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 Name6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID162846363
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESCC1C(=O)OC2C1CCC(C)(O)C1CCC(=O)C21C
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
InChIKeyIUUCPMXTYQHRQG-UHFFFAOYSA-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

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Related Compounds

(3S,3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14413453
(3R,3aS,5aS,6R,9aS,9bR)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163009014
(3S,3aS,5aR,9aR,9bR)-9a-hydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 102078370
(3S,3aS,6S,8S,9R,9aS,9bR)-8,9-dihydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one
CID 102176997
(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 10658193
(3aR,9S,9aR,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 22297206
(1R,2R,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
CID 162938058
(3S,3aS,6S,7R,10E,11aS)-6,7-dihydroxy-3,6,10-trimethyl-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 11357666
(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
(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
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
9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 163088026

Frequently Asked Questions

What is the IUPAC name of 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 6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (CID 162846363) is 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 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 6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is CC1C(=O)OC2C1CCC(C)(O)C1CCC(=O)C21C.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
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 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 162846363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).