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

C15H20O3 — CID 162924921

IUPAC(1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
SMILESCC1=C2C[C@H]3[C@H](C[C@H](C)[C@@H]2CC1=O)OC(=O)[C@@H]3C
InChIInChI=1S/C15H20O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,9-10,12,14H,4-6H2,1-3H3/t7-,9+,10-,12+,14-/m0/s1
InChIKeyDUMCJGUZARULAI-ORFDGLFUSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

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

(1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione (PubChem CID 162924921) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
PubChem CID162924921
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
SMILESCC1=C2C[C@H]3[C@H](C[C@H](C)[C@@H]2CC1=O)OC(=O)[C@@H]3C
InChIInChI=1S/C15H20O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,9-10,12,14H,4-6H2,1-3H3/t7-,9+,10-,12+,14-/m0/s1
InChIKeyDUMCJGUZARULAI-ORFDGLFUSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aR,5S,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 11357095
(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 118701348
(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
CID 74074172
(8aS)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 129317299
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
CID 95790069
(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 11160719
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 163044661

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione?
The IUPAC name of (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione (CID 162924921) is (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione.
What is the SMILES notation for (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione?
The canonical SMILES for (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione is CC1=C2C[C@H]3[C@H](C[C@H](C)[C@@H]2CC1=O)OC(=O)[C@@H]3C.
What is the InChIKey of (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione?
The InChIKey is DUMCJGUZARULAI-ORFDGLFUSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,9-10,12,14H,4-6H2,1-3H3/t7-,9+,10-,12+,14-/m0/s1.
What are the key properties of (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione?
(1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione is sourced from PubChem (CID 162924921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).