(4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one

C23H40O2Si — CID 12000548

IUPAC(4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1=C(C)C(=O)C[C@@H](C(C)C)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(=C)C
InChIInChI=1S/C23H40O2Si/c1-12-13-18-17(6)20(24)14-19(15(2)3)21(18)22(16(4)5)25-26(10,11)23(7,8)9/h12,15,19,21-22H,1,4,13-14H2,2-3,5-11H3/t19-,21+,22+/m0/s1
InChIKeySNAJGBFZICAKNR-KSEOMHKRSA-N
MW376.66 g/mol
LogP6.71
Rot. Bonds7

About (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one

(4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one (PubChem CID 12000548) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
PubChem CID12000548
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1=C(C)C(=O)C[C@@H](C(C)C)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(=C)C
InChIInChI=1S/C23H40O2Si/c1-12-13-18-17(6)20(24)14-19(15(2)3)21(18)22(16(4)5)25-26(10,11)23(7,8)9/h12,15,19,21-22H,1,4,13-14H2,2-3,5-11H3/t19-,21+,22+/m0/s1
InChIKeySNAJGBFZICAKNR-KSEOMHKRSA-N
XLogP6.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one (CID 12000548) is (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one is C=CCC1=C(C)C(=O)C[C@@H](C(C)C)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(=C)C.
What is the InChIKey of (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is SNAJGBFZICAKNR-KSEOMHKRSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-12-13-18-17(6)20(24)14-19(15(2)3)21(18)22(16(4)5)25-26(10,11)23(7,8)9/h12,15,19,21-22H,1,4,13-14H2,2-3,5-11H3/t19-,21+,22+/m0/s1.
What are the key properties of (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one?
(4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 376.66 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 12000548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).