methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate

C15H24O5 — CID 164681000

IUPACmethyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CCC2(C)OCCO2)C=C[C@@H](O)C[C@H]1C
InChIInChI=1S/C15H24O5/c1-11-10-12(16)4-5-15(11,13(17)18-3)7-6-14(2)19-8-9-20-14/h4-5,11-12,16H,6-10H2,1-3H3/t11-,12-,15-/m1/s1
InChIKeyCPZIHKKKTNFGKN-LALPHHSUSA-N
MW284.35 g/mol
LogP1.65
Rot. Bonds4

About methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate

methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate (PubChem CID 164681000) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate
PubChem CID164681000
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CCC2(C)OCCO2)C=C[C@@H](O)C[C@H]1C
InChIInChI=1S/C15H24O5/c1-11-10-12(16)4-5-15(11,13(17)18-3)7-6-14(2)19-8-9-20-14/h4-5,11-12,16H,6-10H2,1-3H3/t11-,12-,15-/m1/s1
InChIKeyCPZIHKKKTNFGKN-LALPHHSUSA-N
XLogP1.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
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,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate (CID 164681000) is methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(CCC2(C)OCCO2)C=C[C@@H](O)C[C@H]1C.
What is the InChIKey of methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate?
The InChIKey is CPZIHKKKTNFGKN-LALPHHSUSA-N. The full InChI is InChI=1S/C15H24O5/c1-11-10-12(16)4-5-15(11,13(17)18-3)7-6-14(2)19-8-9-20-14/h4-5,11-12,16H,6-10H2,1-3H3/t11-,12-,15-/m1/s1.
What are the key properties of methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate?
methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R)-4-hydroxy-6-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 164681000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).