methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate

C20H36O4Si — CID 11824776

IUPACmethyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)OC)C1(C)C
InChIInChI=1S/C20H36O4Si/c1-11-12-15-14(2)16(24-25(9,10)18(3,4)5)13-20(22,17(21)23-8)19(15,6)7/h11,16,22H,1,12-13H2,2-10H3/t16-,20+/m0/s1
InChIKeyOAHQWQLVGORNFL-OXJNMPFZSA-N
MW368.59 g/mol
LogP4.60
Rot. Bonds5

About methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate

methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate (PubChem CID 11824776) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate
PubChem CID11824776
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Namemethyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)OC)C1(C)C
InChIInChI=1S/C20H36O4Si/c1-11-12-15-14(2)16(24-25(9,10)18(3,4)5)13-20(22,17(21)23-8)19(15,6)7/h11,16,22H,1,12-13H2,2-10H3/t16-,20+/m0/s1
InChIKeyOAHQWQLVGORNFL-OXJNMPFZSA-N
XLogP4.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
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

2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexyl-7-[(1R,5S)-5-hydroxy-1-methyl-2-propylcyclopent-2-en-1-yl]heptanoic acid
CID 57186194
(Z,2R)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(E)-5-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
CID 70525494
(2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid
CID 123711739
methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 10961179
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 10993898
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate
CID 11049436
ethyl (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-6-methyl-4-methylideneheptanoate
CID 11247682
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 11358143
(2R,3S)-2-(cyclopenten-1-yl)-2-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoic acid
CID 100953379
(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 102350595
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid
CID 102350607
methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate
CID 102399498

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate (CID 11824776) is methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate is C=CCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)OC)C1(C)C.
What is the InChIKey of methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate?
The InChIKey is OAHQWQLVGORNFL-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-11-12-15-14(2)16(24-25(9,10)18(3,4)5)13-20(22,17(21)23-8)19(15,6)7/h11,16,22H,1,12-13H2,2-10H3/t16-,20+/m0/s1.
What are the key properties of methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate?
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate has a molecular weight of 368.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11824776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).