(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

C15H18O3 — CID 68649943

IUPAC(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CCC3[C@H](C)C(=O)O[C@@H]3[C@H]12
InChIInChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10?,13+,14-/m0/s1
InChIKeyBJPSSVHNEGMBDQ-GQIGNIDQSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds

About (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione (PubChem CID 68649943) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID68649943
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CCC3[C@H](C)C(=O)O[C@@H]3[C@H]12
InChIInChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10?,13+,14-/m0/s1
InChIKeyBJPSSVHNEGMBDQ-GQIGNIDQSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione (CID 68649943) is (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)CCC3[C@H](C)C(=O)O[C@@H]3[C@H]12.
What is the InChIKey of (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The InChIKey is BJPSSVHNEGMBDQ-GQIGNIDQSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10?,13+,14-/m0/s1.
What are the key properties of (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione has a molecular weight of 246.31 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 68649943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).