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

C15H22O3 — CID 73212333

IUPAC(6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
SMILESC[C@H]1CCC2=C(COC2=O)[C@@H]2CC(C)(C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-4-5-9-11(7-18-14(9)17)10-6-15(2,3)13(16)12(8)10/h8,10,12-13,16H,4-7H2,1-3H3/t8-,10-,12-,13+/m0/s1
InChIKeyGJYUZTXDAIRNMY-SKZLGDCLSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

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

(6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one (PubChem CID 73212333) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one.

Molecular Properties

Compound Name(6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
PubChem CID73212333
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
SMILESC[C@H]1CCC2=C(COC2=O)[C@@H]2CC(C)(C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-4-5-9-11(7-18-14(9)17)10-6-15(2,3)13(16)12(8)10/h8,10,12-13,16H,4-7H2,1-3H3/t8-,10-,12-,13+/m0/s1
InChIKeyGJYUZTXDAIRNMY-SKZLGDCLSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The IUPAC name of (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one (CID 73212333) is (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one.
What is the SMILES notation for (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The canonical SMILES for (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one is C[C@H]1CCC2=C(COC2=O)[C@@H]2CC(C)(C)[C@H](O)[C@@H]12.
What is the InChIKey of (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The InChIKey is GJYUZTXDAIRNMY-SKZLGDCLSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-9-11(7-18-14(9)17)10-6-15(2,3)13(16)12(8)10/h8,10,12-13,16H,4-7H2,1-3H3/t8-,10-,12-,13+/m0/s1.
What are the key properties of (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
(6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one is sourced from PubChem (CID 73212333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).