[(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol

C12H20O2 — CID 130831289

IUPAC[(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(C2)O[C@H]1CO
InChIInChI=1S/C12H20O2/c1-10(2)8-4-5-11(10,3)12(6-8)9(7-13)14-12/h8-9,13H,4-7H2,1-3H3/t8-,9+,11-,12+/m1/s1
InChIKeyPRMOOXHSSLNHDT-DMWPJOQESA-N
MW196.29 g/mol
LogP1.96
Rot. Bonds1

About [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol

[(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol (PubChem CID 130831289) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol
PubChem CID130831289
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(C2)O[C@H]1CO
InChIInChI=1S/C12H20O2/c1-10(2)8-4-5-11(10,3)12(6-8)9(7-13)14-12/h8-9,13H,4-7H2,1-3H3/t8-,9+,11-,12+/m1/s1
InChIKeyPRMOOXHSSLNHDT-DMWPJOQESA-N
XLogP1.96
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol?
The IUPAC name of [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol (CID 130831289) is [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol.
What is the SMILES notation for [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol?
The canonical SMILES for [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(C2)O[C@H]1CO.
What is the InChIKey of [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol?
The InChIKey is PRMOOXHSSLNHDT-DMWPJOQESA-N. The full InChI is InChI=1S/C12H20O2/c1-10(2)8-4-5-11(10,3)12(6-8)9(7-13)14-12/h8-9,13H,4-7H2,1-3H3/t8-,9+,11-,12+/m1/s1.
What are the key properties of [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol?
[(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol has a molecular weight of 196.29 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol is sourced from PubChem (CID 130831289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).