(1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol

C9H16O2 — CID 131133850

IUPAC(1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol
SMILESC[C@@]1(CO)[C@H]2CC[C@H](C2)[C@H]1O
InChIInChI=1S/C9H16O2/c1-9(5-10)7-3-2-6(4-7)8(9)11/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-,9-/m1/s1
InChIKeyOXGNTQJJWISKMF-BZNPZCIMSA-N
MW156.22 g/mol
LogP0.78
Rot. Bonds1

About (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol

(1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol (PubChem CID 131133850) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol
PubChem CID131133850
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol
SMILESC[C@@]1(CO)[C@H]2CC[C@H](C2)[C@H]1O
InChIInChI=1S/C9H16O2/c1-9(5-10)7-3-2-6(4-7)8(9)11/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-,9-/m1/s1
InChIKeyOXGNTQJJWISKMF-BZNPZCIMSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol (CID 131133850) is (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol is C[C@@]1(CO)[C@H]2CC[C@H](C2)[C@H]1O.
What is the InChIKey of (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is OXGNTQJJWISKMF-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(5-10)7-3-2-6(4-7)8(9)11/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 156.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 131133850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).