(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol

C13H22O2 — CID 175436353

IUPAC(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@](O)(CC1CO1)C2
InChIInChI=1S/C13H22O2/c1-11(2)9-4-5-12(11,3)13(14,6-9)7-10-8-15-10/h9-10,14H,4-8H2,1-3H3/t9-,10?,12+,13-/m1/s1
InChIKeySNEUIXQNEJAAJH-HHPMFDKESA-N
MW210.32 g/mol
LogP2.35
Rot. Bonds2

About (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 175436353) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID175436353
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@](O)(CC1CO1)C2
InChIInChI=1S/C13H22O2/c1-11(2)9-4-5-12(11,3)13(14,6-9)7-10-8-15-10/h9-10,14H,4-8H2,1-3H3/t9-,10?,12+,13-/m1/s1
InChIKeySNEUIXQNEJAAJH-HHPMFDKESA-N
XLogP2.35
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.35
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 (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 175436353) is (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@]1(C)[C@](O)(CC1CO1)C2.
What is the InChIKey of (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is SNEUIXQNEJAAJH-HHPMFDKESA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)9-4-5-12(11,3)13(14,6-9)7-10-8-15-10/h9-10,14H,4-8H2,1-3H3/t9-,10?,12+,13-/m1/s1.
What are the key properties of (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 175436353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).