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

C15H22O2 — CID 139586167

IUPAC(6R,6aR,9aS)-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[C@H]12
InChIInChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3/t9-,11-,12+/m1/s1
InChIKeyPNSDVYLOAYHPKJ-JLLWLGSASA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds

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

(6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one (PubChem CID 139586167) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one.

Molecular Properties

Compound Name(6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
PubChem CID139586167
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(6R,6aR,9aS)-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[C@H]12
InChIInChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3/t9-,11-,12+/m1/s1
InChIKeyPNSDVYLOAYHPKJ-JLLWLGSASA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The IUPAC name of (6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one (CID 139586167) is (6R,6aR,9aS)-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 (6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The canonical SMILES for (6R,6aR,9aS)-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[C@H]12.
What is the InChIKey of (6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The InChIKey is PNSDVYLOAYHPKJ-JLLWLGSASA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3/t9-,11-,12+/m1/s1.
What are the key properties of (6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
(6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one is sourced from PubChem (CID 139586167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).