3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol

C12H22O4 — CID 152595114

IUPAC3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol
SMILESCC1C(C)(CO)C=C(O)C(CO)C1(C)CO
InChIInChI=1S/C12H22O4/c1-8-11(2,6-14)4-10(16)9(5-13)12(8,3)7-15/h4,8-9,13-16H,5-7H2,1-3H3
InChIKeyYWHLNAGNFROUGQ-UHFFFAOYSA-N
MW230.30 g/mol
LogP0.68
Rot. Bonds3

About 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol

3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol (PubChem CID 152595114) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol.

Molecular Properties

Compound Name3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol
PubChem CID152595114
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol
SMILESCC1C(C)(CO)C=C(O)C(CO)C1(C)CO
InChIInChI=1S/C12H22O4/c1-8-11(2,6-14)4-10(16)9(5-13)12(8,3)7-15/h4,8-9,13-16H,5-7H2,1-3H3
InChIKeyYWHLNAGNFROUGQ-UHFFFAOYSA-N
XLogP0.68
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol?
The IUPAC name of 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol (CID 152595114) is 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol.
What is the SMILES notation for 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol?
The canonical SMILES for 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol is CC1C(C)(CO)C=C(O)C(CO)C1(C)CO.
What is the InChIKey of 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol?
The InChIKey is YWHLNAGNFROUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-8-11(2,6-14)4-10(16)9(5-13)12(8,3)7-15/h4,8-9,13-16H,5-7H2,1-3H3.
What are the key properties of 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol?
3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol has a molecular weight of 230.30 g/mol, XLogP of 0.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-tris(hydroxymethyl)-3,4,5-trimethylcyclohexen-1-ol is sourced from PubChem (CID 152595114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).