(1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol

C13H24O — CID 174872604

IUPAC(1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@@](C)(C2(C)C)[C@@]1(C)O
InChIInChI=1S/C13H24O/c1-10(2)9-7-8-12(10,5)13(6,14)11(9,3)4/h9,14H,7-8H2,1-6H3/t9-,12-,13-/m0/s1
InChIKeyQISQLHCPXMGUHW-XDTLVQLUSA-N
MW196.33 g/mol
LogP3.22
Rot. Bonds

About (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol

(1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 174872604) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol
PubChem CID174872604
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@@](C)(C2(C)C)[C@@]1(C)O
InChIInChI=1S/C13H24O/c1-10(2)9-7-8-12(10,5)13(6,14)11(9,3)4/h9,14H,7-8H2,1-6H3/t9-,12-,13-/m0/s1
InChIKeyQISQLHCPXMGUHW-XDTLVQLUSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol (CID 174872604) is (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CC[C@@](C)(C2(C)C)[C@@]1(C)O.
What is the InChIKey of (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is QISQLHCPXMGUHW-XDTLVQLUSA-N. The full InChI is InChI=1S/C13H24O/c1-10(2)9-7-8-12(10,5)13(6,14)11(9,3)4/h9,14H,7-8H2,1-6H3/t9-,12-,13-/m0/s1.
What are the key properties of (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol?
(1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 196.33 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 174872604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).