(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one

C18H24O3 — CID 162982968

IUPAC(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one
SMILESCC(=O)C=CC=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C18H24O3/c1-13(7-6-8-15(3)19)9-10-18(21)14(2)11-16(20)12-17(18,4)5/h6-11,21H,12H2,1-5H3/b8-6?,10-9+,13-7?/t18-/m1/s1
InChIKeyMIYVERRWVRMENF-PZMADWLPSA-N
MW288.39 g/mol
LogP3.31
Rot. Bonds4

About (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one (PubChem CID 162982968) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one
PubChem CID162982968
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one
SMILESCC(=O)C=CC=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C18H24O3/c1-13(7-6-8-15(3)19)9-10-18(21)14(2)11-16(20)12-17(18,4)5/h6-11,21H,12H2,1-5H3/b8-6?,10-9+,13-7?/t18-/m1/s1
InChIKeyMIYVERRWVRMENF-PZMADWLPSA-N
XLogP3.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one (CID 162982968) is (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one is CC(=O)C=CC=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one?
The InChIKey is MIYVERRWVRMENF-PZMADWLPSA-N. The full InChI is InChI=1S/C18H24O3/c1-13(7-6-8-15(3)19)9-10-18(21)14(2)11-16(20)12-17(18,4)5/h6-11,21H,12H2,1-5H3/b8-6?,10-9+,13-7?/t18-/m1/s1.
What are the key properties of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one?
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one has a molecular weight of 288.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162982968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).