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

C20H28O3 — CID 15359437

IUPACmethyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate
SMILESCOC(=O)O[C@@]1(/C=C/c2ccccc2)C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C20H28O3/c1-15(2)18-11-10-16(3)14-20(18,23-19(21)22-4)13-12-17-8-6-5-7-9-17/h5-9,12-13,15-16,18H,10-11,14H2,1-4H3/b13-12+/t16-,18+,20+/m1/s1
InChIKeyQEYLAIZWUKZRHA-KMRMTNPNSA-N
MW316.44 g/mol
LogP5.31
Rot. Bonds4

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

methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 15359437) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Namemethyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate
PubChem CID15359437
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate
SMILESCOC(=O)O[C@@]1(/C=C/c2ccccc2)C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C20H28O3/c1-15(2)18-11-10-16(3)14-20(18,23-19(21)22-4)13-12-17-8-6-5-7-9-17/h5-9,12-13,15-16,18H,10-11,14H2,1-4H3/b13-12+/t16-,18+,20+/m1/s1
InChIKeyQEYLAIZWUKZRHA-KMRMTNPNSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate (CID 15359437) is methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate is COC(=O)O[C@@]1(/C=C/c2ccccc2)C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is QEYLAIZWUKZRHA-KMRMTNPNSA-N. The full InChI is InChI=1S/C20H28O3/c1-15(2)18-11-10-16(3)14-20(18,23-19(21)22-4)13-12-17-8-6-5-7-9-17/h5-9,12-13,15-16,18H,10-11,14H2,1-4H3/b13-12+/t16-,18+,20+/m1/s1.
What are the key properties of methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate?
methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 316.44 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 15359437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).