(4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one

C9H14O2 — CID 131004243

IUPAC(4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)C[C@@H](C)[C@]1(C)O
InChIInChI=1S/C9H14O2/c1-6-4-8(10)5-7(2)9(6,3)11/h4,7,11H,5H2,1-3H3/t7-,9-/m1/s1
InChIKeyNETHSGDISOSKRQ-VXNVDRBHSA-N
MW154.21 g/mol
LogP1.29
Rot. Bonds

About (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one

(4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one (PubChem CID 131004243) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one
PubChem CID131004243
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)C[C@@H](C)[C@]1(C)O
InChIInChI=1S/C9H14O2/c1-6-4-8(10)5-7(2)9(6,3)11/h4,7,11H,5H2,1-3H3/t7-,9-/m1/s1
InChIKeyNETHSGDISOSKRQ-VXNVDRBHSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one (CID 131004243) is (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)C[C@@H](C)[C@]1(C)O.
What is the InChIKey of (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one?
The InChIKey is NETHSGDISOSKRQ-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-4-8(10)5-7(2)9(6,3)11/h4,7,11H,5H2,1-3H3/t7-,9-/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one?
(4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-3,4,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 131004243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).