cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one

C11H20O3 — CID 10821909

IUPACcis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one
SMILESC[C@H]1CC(=O)CC(C)(C)[C@]1(O)CCO
InChIInChI=1S/C11H20O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8,12,14H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyRMJIDUQSRDEZRN-KWQFWETISA-N
MW200.28 g/mol
LogP1.13
Rot. Bonds2

About cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one

cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one (PubChem CID 10821909) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one
PubChem CID10821909
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namecis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one
SMILESC[C@H]1CC(=O)CC(C)(C)[C@]1(O)CCO
InChIInChI=1S/C11H20O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8,12,14H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyRMJIDUQSRDEZRN-KWQFWETISA-N
XLogP1.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one?
The IUPAC name of cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one (CID 10821909) is cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one.
What is the SMILES notation for cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one?
The canonical SMILES for cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one is C[C@H]1CC(=O)CC(C)(C)[C@]1(O)CCO.
What is the InChIKey of cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one?
The InChIKey is RMJIDUQSRDEZRN-KWQFWETISA-N. The full InChI is InChI=1S/C11H20O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8,12,14H,4-7H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one?
cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one has a molecular weight of 200.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 10821909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).