cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate

C22H38O4Si — CID 134833860

IUPACcis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate
SMILESC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@]1(C)C(=C)[C@@](C)(C(=O)OC)CCC1=O
InChIInChI=1S/C22H38O4Si/c1-11-17(13-15-26-27(9,10)20(3,4)5)22(7)16(2)21(6,19(24)25-8)14-12-18(22)23/h11,17H,1-2,12-15H2,3-10H3/t17-,21-,22-/m0/s1
InChIKeyGHOWUCYDSUYLJH-HSQYWUDLSA-N
MW394.63 g/mol
LogP5.31
Rot. Bonds7

About cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate (PubChem CID 134833860) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate
PubChem CID134833860
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Namecis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate
SMILESC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@]1(C)C(=C)[C@@](C)(C(=O)OC)CCC1=O
InChIInChI=1S/C22H38O4Si/c1-11-17(13-15-26-27(9,10)20(3,4)5)22(7)16(2)21(6,19(24)25-8)14-12-18(22)23/h11,17H,1-2,12-15H2,3-10H3/t17-,21-,22-/m0/s1
InChIKeyGHOWUCYDSUYLJH-HSQYWUDLSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2S)-pent-4-en-2-yl] 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclohexyl]acetate
CID 16120574
methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
CID 102368808
(4R,7aS)-4-[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione
CID 134905895
(4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione
CID 134906171
(3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid
CID 58810577
(3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid
CID 59438726
methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate
CID 59550953
tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59732622
tert-butyl (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 60018642
(3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid
CID 60018643
(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid
CID 60018648
(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid
CID 60018672

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate (CID 134833860) is cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate is C=C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@]1(C)C(=C)[C@@](C)(C(=O)OC)CCC1=O.
What is the InChIKey of cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate?
The InChIKey is GHOWUCYDSUYLJH-HSQYWUDLSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-11-17(13-15-26-27(9,10)20(3,4)5)22(7)16(2)21(6,19(24)25-8)14-12-18(22)23/h11,17H,1-2,12-15H2,3-10H3/t17-,21-,22-/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate has a molecular weight of 394.63 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134833860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).