(1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one

C15H22O2 — CID 10752184

IUPAC(1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCC1=C[C@@]2(C)CC(=O)[C@@H]1[C@H]1CC(C)(C)[C@@H](O)[C@H]12
InChIInChI=1S/C15H22O2/c1-8-5-15(4)7-10(16)11(8)9-6-14(2,3)13(17)12(9)15/h5,9,11-13,17H,6-7H2,1-4H3/t9-,11+,12+,13+,15+/m1/s1
InChIKeyMCUHAYVLAKHTNO-WVFFKWQOSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one

(1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one (PubChem CID 10752184) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one
PubChem CID10752184
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCC1=C[C@@]2(C)CC(=O)[C@@H]1[C@H]1CC(C)(C)[C@@H](O)[C@H]12
InChIInChI=1S/C15H22O2/c1-8-5-15(4)7-10(16)11(8)9-6-14(2,3)13(17)12(9)15/h5,9,11-13,17H,6-7H2,1-4H3/t9-,11+,12+,13+,15+/m1/s1
InChIKeyMCUHAYVLAKHTNO-WVFFKWQOSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The IUPAC name of (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one (CID 10752184) is (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one.
What is the SMILES notation for (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The canonical SMILES for (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one is CC1=C[C@@]2(C)CC(=O)[C@@H]1[C@H]1CC(C)(C)[C@@H](O)[C@H]12.
What is the InChIKey of (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The InChIKey is MCUHAYVLAKHTNO-WVFFKWQOSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-5-15(4)7-10(16)11(8)9-6-14(2,3)13(17)12(9)15/h5,9,11-13,17H,6-7H2,1-4H3/t9-,11+,12+,13+,15+/m1/s1.
What are the key properties of (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
(1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one has a molecular weight of 234.34 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R)-3-hydroxy-1,4,4,11-tetramethyltricyclo[5.2.2.02,6]undec-10-en-8-one is sourced from PubChem (CID 10752184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).