[(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol

C11H18O2 — CID 134957763

IUPAC[(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESC=C[C@H]1[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C11H18O2/c1-4-8-10(2,7-12)9-5-6-11(8,3)13-9/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyMUMKITDRNSAGFR-UKKRHICBSA-N
MW182.26 g/mol
LogP1.74
Rot. Bonds2

About [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol

[(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 134957763) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID134957763
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESC=C[C@H]1[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C11H18O2/c1-4-8-10(2,7-12)9-5-6-11(8,3)13-9/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyMUMKITDRNSAGFR-UKKRHICBSA-N
XLogP1.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol with MolForge

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Related Compounds

8alpha,11-Elemodiol
CID 14138884
(3S)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol
CID 162992138
(3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol
CID 162992139
(1,3,3-Trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 13954631
(3S)-5-[(2S,3S)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylpent-1-en-3-ol
CID 162964065
5-Ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 14138883
(2R,4R)-2-but-3-enyl-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 138981382
3-methyl-5-[(2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol
CID 138981668
(1R,2S,3S,6R)-3-ethenyl-6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 12978154
3-methyl-5-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol
CID 15109114
[3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
CID 13345678
[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
CID 13954633

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (CID 134957763) is [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is C=C[C@H]1[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O2.
What is the InChIKey of [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is MUMKITDRNSAGFR-UKKRHICBSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-8-10(2,7-12)9-5-6-11(8,3)13-9/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
[(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 182.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R)-3-ethenyl-2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 134957763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).