[(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate

C18H32O3 — CID 15359436

IUPAC[(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
SMILESCOC(=O)O[C@@]1(/C=C/C(C)(C)C)C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H32O3/c1-13(2)15-9-8-14(3)12-18(15,21-16(19)20-7)11-10-17(4,5)6/h10-11,13-15H,8-9,12H2,1-7H3/b11-10+/t14-,15+,18+/m1/s1
InChIKeyOGODXSGQMZXJAE-BXVKABGASA-N
MW296.45 g/mol
LogP5.20
Rot. Bonds3

About [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate

[(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate (PubChem CID 15359436) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
PubChem CID15359436
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name[(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
SMILESCOC(=O)O[C@@]1(/C=C/C(C)(C)C)C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H32O3/c1-13(2)15-9-8-14(3)12-18(15,21-16(19)20-7)11-10-17(4,5)6/h10-11,13-15H,8-9,12H2,1-7H3/b11-10+/t14-,15+,18+/m1/s1
InChIKeyOGODXSGQMZXJAE-BXVKABGASA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate with MolForge

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Related Compounds

(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
CID 162982824
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
3,7-Dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
CID 19433704
[3,7-Dimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)octa-1,6-dien-3-yl] hydrogen carbonate
CID 53788905
3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 174785733
methyl [(1R,2S,5R)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 10636655
[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 10762625
[(2S,5R)-1-ethenyl-5-methyl-2-propan-2-ylcyclohexyl] ethyl carbonate
CID 10858029
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
[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 15359435

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The IUPAC name of [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate (CID 15359436) is [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate.
What is the SMILES notation for [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The canonical SMILES for [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate is COC(=O)O[C@@]1(/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)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The InChIKey is OGODXSGQMZXJAE-BXVKABGASA-N. The full InChI is InChI=1S/C18H32O3/c1-13(2)15-9-8-14(3)12-18(15,21-16(19)20-7)11-10-17(4,5)6/h10-11,13-15H,8-9,12H2,1-7H3/b11-10+/t14-,15+,18+/m1/s1.
What are the key properties of [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
[(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate has a molecular weight of 296.45 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate is sourced from PubChem (CID 15359436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).