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

C15H22O4 — CID 11780449

IUPAC(3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C
InChIInChI=1S/C15H22O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8-10,12,18H,4-7H2,1-3H3/t8-,9-,10-,12+,14-,15+/m0/s1
InChIKeyXOHLQUXJDANHQE-DMFLFAPQSA-N
MW266.34 g/mol
LogP1.69
Rot. Bonds

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

(3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (PubChem CID 11780449) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID11780449
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C
InChIInChI=1S/C15H22O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8-10,12,18H,4-7H2,1-3H3/t8-,9-,10-,12+,14-,15+/m0/s1
InChIKeyXOHLQUXJDANHQE-DMFLFAPQSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (CID 11780449) is (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C.
What is the InChIKey of (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The InChIKey is XOHLQUXJDANHQE-DMFLFAPQSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8-10,12,18H,4-7H2,1-3H3/t8-,9-,10-,12+,14-,15+/m0/s1.
What are the key properties of (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
(3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione has a molecular weight of 266.34 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 11780449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).