[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate

C21H40O4Si — CID 10762625

IUPAC[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
SMILESCOC(=O)O[C@@]1(/C=C/CO[Si](C)(C)C(C)(C)C)C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H40O4Si/c1-16(2)18-12-11-17(3)15-21(18,25-19(22)23-7)13-10-14-24-26(8,9)20(4,5)6/h10,13,16-18H,11-12,14-15H2,1-9H3/b13-10+/t17-,18+,21+/m1/s1
InChIKeyOJWIWTDHBDYYPR-LGHPHGEPSA-N
MW384.63 g/mol
LogP6.18
Rot. Bonds6

About [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate

[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate (PubChem CID 10762625) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
PubChem CID10762625
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
SMILESCOC(=O)O[C@@]1(/C=C/CO[Si](C)(C)C(C)(C)C)C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H40O4Si/c1-16(2)18-12-11-17(3)15-21(18,25-19(22)23-7)13-10-14-24-26(8,9)20(4,5)6/h10,13,16-18H,11-12,14-15H2,1-9H3/b13-10+/t17-,18+,21+/m1/s1
InChIKeyOJWIWTDHBDYYPR-LGHPHGEPSA-N
XLogP6.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 56.18
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

methyl [(1R,2S,5R)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11821149
[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate
CID 134854617
methyl [(1R,2S,5R)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 10636655
methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 11000513
methyl [(1S,2R,5S)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11054218
tert-butyl-dimethyl-[(E)-3-[(1S,2S,5R)-5-methyl-1-prop-2-enoxy-2-prop-1-en-2-ylcyclohexyl]but-2-enoxy]silane
CID 11188127
[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 15359435
[(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 15359436
tert-butyl-[(2Z)-2-[(2R,3S,4S)-4-(methoxymethoxy)-2-[3-(methoxymethoxy)propyl]-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propoxy]-dimethylsilane
CID 24873629

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The IUPAC name of [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate (CID 10762625) is [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate.
What is the SMILES notation for [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The canonical SMILES for [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate is COC(=O)O[C@@]1(/C=C/CO[Si](C)(C)C(C)(C)C)C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The InChIKey is OJWIWTDHBDYYPR-LGHPHGEPSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-16(2)18-12-11-17(3)15-21(18,25-19(22)23-7)13-10-14-24-26(8,9)20(4,5)6/h10,13,16-18H,11-12,14-15H2,1-9H3/b13-10+/t17-,18+,21+/m1/s1.
What are the key properties of [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate has a molecular weight of 384.63 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate is sourced from PubChem (CID 10762625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).