(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one

C27H48O2Si — CID 57200192

IUPAC(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
SMILESCCC=C=CCC[C@H]1C(=O)CC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)CCCC
InChIInChI=1S/C27H48O2Si/c1-9-11-13-14-15-17-24-23(18-20-25(24)28)19-21-26(22(3)16-12-10-2)29-30(7,8)27(4,5)6/h11,14,18,22,24,26H,9-10,12,15-17,19-21H2,1-8H3/t13?,22?,24-,26+/m1/s1
InChIKeyGWIXXHZMRYWUGD-UKIKRDKKSA-N
MW432.77 g/mol
LogP8.40
Rot. Bonds13

About (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one

(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one (PubChem CID 57200192) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one.

Molecular Properties

Compound Name(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
PubChem CID57200192
Molecular FormulaC27H48O2Si
Molecular Weight432.77 g/mol
Exact Mass432.34
IUPAC Name(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
SMILESCCC=C=CCC[C@H]1C(=O)CC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)CCCC
InChIInChI=1S/C27H48O2Si/c1-9-11-13-14-15-17-24-23(18-20-25(24)28)19-21-26(22(3)16-12-10-2)29-30(7,8)27(4,5)6/h11,14,18,22,24,26H,9-10,12,15-17,19-21H2,1-8H3/t13?,22?,24-,26+/m1/s1
InChIKeyGWIXXHZMRYWUGD-UKIKRDKKSA-N
XLogP8.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 58.40
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'}

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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
(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 138976506
[4-fluoro-1-[2-[(Z)-hept-2-enyl]-5-methyl-3-oxocyclopentyl]octan-3-yl]oxy-dimethylsilanylium
CID 91072701
(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal
CID 10250059
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyldec-8-en-2-one
CID 11313407
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
3-[(E)-2-methyl-6-tri(propan-2-yl)silyloxyhex-1-enyl]-4-propan-2-ylcyclohexan-1-one
CID 15071506
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-pentylcyclohept-3-en-1-one
CID 16107327
(3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one
CID 44521475
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
CID 75628889
(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one
CID 102321146

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one?
The IUPAC name of (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one (CID 57200192) is (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one.
What is the SMILES notation for (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one?
The canonical SMILES for (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one is CCC=C=CCC[C@H]1C(=O)CC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)CCCC.
What is the InChIKey of (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one?
The InChIKey is GWIXXHZMRYWUGD-UKIKRDKKSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-9-11-13-14-15-17-24-23(18-20-25(24)28)19-21-26(22(3)16-12-10-2)29-30(7,8)27(4,5)6/h11,14,18,22,24,26H,9-10,12,15-17,19-21H2,1-8H3/t13?,22?,24-,26+/m1/s1.
What are the key properties of (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one?
(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one has a molecular weight of 432.77 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one is sourced from PubChem (CID 57200192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).