(6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione

C15H20O4 — CID 162961719

IUPAC(6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
SMILESCC1=C2CC(=O)[C@@H](C)CC/C=C(/C)C[C@]2(O)OC1=O
InChIInChI=1S/C15H20O4/c1-9-5-4-6-10(2)13(16)7-12-11(3)14(17)19-15(12,18)8-9/h5,10,18H,4,6-8H2,1-3H3/b9-5-/t10-,15-/m0/s1
InChIKeySCOXWKWLFRIELY-SQADGNPSSA-N
MW264.32 g/mol
LogP2.27
Rot. Bonds

About (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione

(6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione (PubChem CID 162961719) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione.

Molecular Properties

Compound Name(6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
PubChem CID162961719
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
SMILESCC1=C2CC(=O)[C@@H](C)CC/C=C(/C)C[C@]2(O)OC1=O
InChIInChI=1S/C15H20O4/c1-9-5-4-6-10(2)13(16)7-12-11(3)14(17)19-15(12,18)8-9/h5,10,18H,4,6-8H2,1-3H3/b9-5-/t10-,15-/m0/s1
InChIKeySCOXWKWLFRIELY-SQADGNPSSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione?
The IUPAC name of (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione (CID 162961719) is (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione.
What is the SMILES notation for (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione?
The canonical SMILES for (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione is CC1=C2CC(=O)[C@@H](C)CC/C=C(/C)C[C@]2(O)OC1=O.
What is the InChIKey of (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione?
The InChIKey is SCOXWKWLFRIELY-SQADGNPSSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-5-4-6-10(2)13(16)7-12-11(3)14(17)19-15(12,18)8-9/h5,10,18H,4,6-8H2,1-3H3/b9-5-/t10-,15-/m0/s1.
What are the key properties of (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione?
(6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione has a molecular weight of 264.32 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9Z,11aS)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione is sourced from PubChem (CID 162961719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).