7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one

C24H40O3Si — CID 134844553

IUPAC7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
SMILESC=C[C@](C)(C[C@@H](OC)C1(C)C2=C(CCC2=O)CCC1C)/C(=C/C)O[Si](C)(C)C
InChIInChI=1S/C24H40O3Si/c1-10-20(27-28(7,8)9)23(4,11-2)16-21(26-6)24(5)17(3)12-13-18-14-15-19(25)22(18)24/h10-11,17,21H,2,12-16H2,1,3-9H3/b20-10-/t17?,21-,23-,24?/m1/s1
InChIKeyOIMSQVNVDBPSGQ-AVEUGEDDSA-N
MW404.67 g/mol
LogP6.43
Rot. Bonds8

About 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one

7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (PubChem CID 134844553) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
PubChem CID134844553
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Name7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
SMILESC=C[C@](C)(C[C@@H](OC)C1(C)C2=C(CCC2=O)CCC1C)/C(=C/C)O[Si](C)(C)C
InChIInChI=1S/C24H40O3Si/c1-10-20(27-28(7,8)9)23(4,11-2)16-21(26-6)24(5)17(3)12-13-18-14-15-19(25)22(18)24/h10-11,17,21H,2,12-16H2,1,3-9H3/b20-10-/t17?,21-,23-,24?/m1/s1
InChIKeyOIMSQVNVDBPSGQ-AVEUGEDDSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one with MolForge

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Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(6R)-7-[(E,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 134844249
CID 137303043
CID 137303043
(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one
CID 162404896
(3aR,7aR)-7a-(3-((tert-butyldimethylsilyl)oxy)propyl)-3,3-dimethyl-3,3a,4,7a-tetrahydro-5H-inden-5-one
CID 162786861
(6R,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 14020820
(2S,3aS,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-6-methyl-2,3,4,7a-tetrahydro-1H-inden-5-one
CID 53310488
(6R,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 93970815
(6R,7S)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 93970880
(6S,7R)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 93970881
(6S,7S)-7-[(1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-oxohexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 93970882
(6S,7S)-7-[(1R,3S,4S)-3-ethenyl-4-hydroxy-1-methoxy-3-methylhexyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 98173114

Frequently Asked Questions

What is the IUPAC name of 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The IUPAC name of 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one (CID 134844553) is 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one.
What is the SMILES notation for 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The canonical SMILES for 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is C=C[C@](C)(C[C@@H](OC)C1(C)C2=C(CCC2=O)CCC1C)/C(=C/C)O[Si](C)(C)C.
What is the InChIKey of 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
The InChIKey is OIMSQVNVDBPSGQ-AVEUGEDDSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-10-20(27-28(7,8)9)23(4,11-2)16-21(26-6)24(5)17(3)12-13-18-14-15-19(25)22(18)24/h10-11,17,21H,2,12-16H2,1,3-9H3/b20-10-/t17?,21-,23-,24?/m1/s1.
What are the key properties of 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one?
7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one has a molecular weight of 404.67 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 134844553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).