[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate

C21H36O3Si — CID 164674453

IUPAC[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate
SMILESC=C[C@@H]1C=C(COC(=O)C[C@@H](C)C=C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-9-16(3)13-20(22)23-15-17-11-12-19(18(10-2)14-17)24-25(7,8)21(4,5)6/h9-10,14,16,18-19H,1-2,11-13,15H2,3-8H3/t16-,18+,19+/m0/s1
InChIKeyNLJZRLQPJXYRJV-QXAKKESOSA-N
MW364.60 g/mol
LogP5.65
Rot. Bonds8

About [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate

[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate (PubChem CID 164674453) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate.

Molecular Properties

Compound Name[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate
PubChem CID164674453
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate
SMILESC=C[C@@H]1C=C(COC(=O)C[C@@H](C)C=C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-9-16(3)13-20(22)23-15-17-11-12-19(18(10-2)14-17)24-25(7,8)21(4,5)6/h9-10,14,16,18-19H,1-2,11-13,15H2,3-8H3/t16-,18+,19+/m0/s1
InChIKeyNLJZRLQPJXYRJV-QXAKKESOSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 11292014
2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
CID 44817643
[(Z,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 134935065
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 57016053
(1R,7S,9E,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one
CID 59026974
[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 89268790
(1R,7S,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one
CID 90712402
[(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-4-methylcyclohexen-1-yl]but-3-en-2-yl] acetate
CID 9975330
(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 10599755
(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 10765487
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
CID 10864807
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,6R)-2-[(2S,3S)-4-hydroxy-2-methoxy-3-methylbutyl]-3,6-dihydro-2H-pyran-6-yl]-2-methylhex-2-enoate
CID 10885188

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate?
The IUPAC name of [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate (CID 164674453) is [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate.
What is the SMILES notation for [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate?
The canonical SMILES for [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate is C=C[C@@H]1C=C(COC(=O)C[C@@H](C)C=C)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate?
The InChIKey is NLJZRLQPJXYRJV-QXAKKESOSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-9-16(3)13-20(22)23-15-17-11-12-19(18(10-2)14-17)24-25(7,8)21(4,5)6/h9-10,14,16,18-19H,1-2,11-13,15H2,3-8H3/t16-,18+,19+/m0/s1.
What are the key properties of [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate?
[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate has a molecular weight of 364.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylcyclohexen-1-yl]methyl (3R)-3-methylpent-4-enoate is sourced from PubChem (CID 164674453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).