(3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione

C15H22O4 — CID 162958719

IUPAC(3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione
SMILESC/C1=C\CC(=O)[C@@H](C)C[C@@H](O)[C@H]2[C@H](C1)OC(=O)[C@@H]2C
InChIInChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h4,9-10,12-14,17H,5-7H2,1-3H3/b8-4+/t9-,10+,12+,13-,14-/m0/s1
InChIKeyNNRUCPNNFXKZHL-XEXYUFRGSA-N
MW266.34 g/mol
LogP1.86
Rot. Bonds

About (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione

(3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione (PubChem CID 162958719) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione.

Molecular Properties

Compound Name(3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione
PubChem CID162958719
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione
SMILESC/C1=C\CC(=O)[C@@H](C)C[C@@H](O)[C@H]2[C@H](C1)OC(=O)[C@@H]2C
InChIInChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h4,9-10,12-14,17H,5-7H2,1-3H3/b8-4+/t9-,10+,12+,13-,14-/m0/s1
InChIKeyNNRUCPNNFXKZHL-XEXYUFRGSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione?
The IUPAC name of (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione (CID 162958719) is (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione.
What is the SMILES notation for (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione?
The canonical SMILES for (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione is C/C1=C\CC(=O)[C@@H](C)C[C@@H](O)[C@H]2[C@H](C1)OC(=O)[C@@H]2C.
What is the InChIKey of (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione?
The InChIKey is NNRUCPNNFXKZHL-XEXYUFRGSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h4,9-10,12-14,17H,5-7H2,1-3H3/b8-4+/t9-,10+,12+,13-,14-/m0/s1.
What are the key properties of (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione?
(3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione has a molecular weight of 266.34 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione is sourced from PubChem (CID 162958719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).