methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate

C10H14O5 — CID 134872441

IUPACmethyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)O[C@@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C10H14O5/c1-13-9(11)7-4-3-5-8(6-7)15-10(12)14-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8-/m1/s1
InChIKeyJKSFRVATKUZGRD-HTQZYQBOSA-N
MW214.22 g/mol
LogP1.28
Rot. Bonds2

About methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate

methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate (PubChem CID 134872441) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
PubChem CID134872441
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)O[C@@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C10H14O5/c1-13-9(11)7-4-3-5-8(6-7)15-10(12)14-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8-/m1/s1
InChIKeyJKSFRVATKUZGRD-HTQZYQBOSA-N
XLogP1.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate (CID 134872441) is methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate is COC(=O)O[C@@H]1C=CC[C@@H](C(=O)OC)C1.
What is the InChIKey of methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is JKSFRVATKUZGRD-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-9(11)7-4-3-5-8(6-7)15-10(12)14-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate?
methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134872441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).