(1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol

C15H24O2 — CID 162877820

IUPAC(1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol
SMILESC/C1=C\CC(C)(C)/C=C/C[C@]2(C)O[C@@H]2[C@H](O)C1
InChIInChI=1S/C15H24O2/c1-11-6-9-14(2,3)7-5-8-15(4)13(17-15)12(16)10-11/h5-7,12-13,16H,8-10H2,1-4H3/b7-5+,11-6+/t12-,13-,15+/m1/s1
InChIKeyNLKDRIXWXCDONI-USGXOTKMSA-N
MW236.35 g/mol
LogP3.22
Rot. Bonds

About (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol

(1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol (PubChem CID 162877820) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol.

Molecular Properties

Compound Name(1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol
PubChem CID162877820
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol
SMILESC/C1=C\CC(C)(C)/C=C/C[C@]2(C)O[C@@H]2[C@H](O)C1
InChIInChI=1S/C15H24O2/c1-11-6-9-14(2,3)7-5-8-15(4)13(17-15)12(16)10-11/h5-7,12-13,16H,8-10H2,1-4H3/b7-5+,11-6+/t12-,13-,15+/m1/s1
InChIKeyNLKDRIXWXCDONI-USGXOTKMSA-N
XLogP3.22
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol?
The IUPAC name of (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol (CID 162877820) is (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol.
What is the SMILES notation for (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol?
The canonical SMILES for (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol is C/C1=C\CC(C)(C)/C=C/C[C@]2(C)O[C@@H]2[C@H](O)C1.
What is the InChIKey of (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol?
The InChIKey is NLKDRIXWXCDONI-USGXOTKMSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-6-9-14(2,3)7-5-8-15(4)13(17-15)12(16)10-11/h5-7,12-13,16H,8-10H2,1-4H3/b7-5+,11-6+/t12-,13-,15+/m1/s1.
What are the key properties of (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol?
(1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol has a molecular weight of 236.35 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol is sourced from PubChem (CID 162877820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).