(E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

C13H22O3 — CID 162877438

IUPAC(E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@H]1[C@H](C)C[C@H](O)[C@@H](O)C1(C)C
InChIInChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h5-6,8,10-12,15-16H,7H2,1-4H3/b6-5+/t8-,10+,11+,12-/m1/s1
InChIKeyATKLFQNRZDAYDU-OHEZIACISA-N
MW226.32 g/mol
LogP1.54
Rot. Bonds2

About (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

(E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one (PubChem CID 162877438) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
PubChem CID162877438
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@H]1[C@H](C)C[C@H](O)[C@@H](O)C1(C)C
InChIInChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h5-6,8,10-12,15-16H,7H2,1-4H3/b6-5+/t8-,10+,11+,12-/m1/s1
InChIKeyATKLFQNRZDAYDU-OHEZIACISA-N
XLogP1.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one with MolForge

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Related Compounds

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Sterebin D
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Epiboscialin
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Epi-boscialin
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(E)-5-[(1R,4aS,6S,7S,8aS)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enal
CID 163104765

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one (CID 162877438) is (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one is CC(=O)/C=C/[C@H]1[C@H](C)C[C@H](O)[C@@H](O)C1(C)C.
What is the InChIKey of (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The InChIKey is ATKLFQNRZDAYDU-OHEZIACISA-N. The full InChI is InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h5-6,8,10-12,15-16H,7H2,1-4H3/b6-5+/t8-,10+,11+,12-/m1/s1.
What are the key properties of (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
(E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one is sourced from PubChem (CID 162877438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).