(2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

C15H22O3 — CID 15939741

IUPAC(2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
SMILESC/C1=C\[C@@H](O)C(C)(C)/C=C/C(=O)/C(C)=C/[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-10-7-12(16)9-11(2)13(17)5-6-15(3,4)14(18)8-10/h5-6,8-9,12,14,16,18H,7H2,1-4H3/b6-5+,10-8+,11-9+/t12-,14+/m0/s1
InChIKeyPVVLNRSGNUTYNS-XKLHFPRASA-N
MW250.34 g/mol
LogP2.16
Rot. Bonds

About (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

(2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one (PubChem CID 15939741) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name(2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
PubChem CID15939741
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
SMILESC/C1=C\[C@@H](O)C(C)(C)/C=C/C(=O)/C(C)=C/[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-10-7-12(16)9-11(2)13(17)5-6-15(3,4)14(18)8-10/h5-6,8-9,12,14,16,18H,7H2,1-4H3/b6-5+,10-8+,11-9+/t12-,14+/m0/s1
InChIKeyPVVLNRSGNUTYNS-XKLHFPRASA-N
XLogP2.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one?
The IUPAC name of (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one (CID 15939741) is (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one.
What is the SMILES notation for (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one?
The canonical SMILES for (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one is C/C1=C\[C@@H](O)C(C)(C)/C=C/C(=O)/C(C)=C/[C@@H](O)C1.
What is the InChIKey of (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one?
The InChIKey is PVVLNRSGNUTYNS-XKLHFPRASA-N. The full InChI is InChI=1S/C15H22O3/c1-10-7-12(16)9-11(2)13(17)5-6-15(3,4)14(18)8-10/h5-6,8-9,12,14,16,18H,7H2,1-4H3/b6-5+,10-8+,11-9+/t12-,14+/m0/s1.
What are the key properties of (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one?
(2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one is sourced from PubChem (CID 15939741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).