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

C15H22O3 — CID 57398174

IUPAC(1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
SMILESC[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,15+/m1/s1
InChIKeySMONPNAHOSGWNR-QQTPGOFBSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

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

(1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione (PubChem CID 57398174) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione.

Molecular Properties

Compound Name(1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
PubChem CID57398174
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
SMILESC[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,15+/m1/s1
InChIKeySMONPNAHOSGWNR-QQTPGOFBSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione?
The IUPAC name of (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione (CID 57398174) is (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione.
What is the SMILES notation for (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione?
The canonical SMILES for (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione is C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione?
The InChIKey is SMONPNAHOSGWNR-QQTPGOFBSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8-12H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,15+/m1/s1.
What are the key properties of (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione?
(1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5R,5aS,8aS,9aR)-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione is sourced from PubChem (CID 57398174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).