methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate

C20H28O7 — CID 14034010

IUPACmethyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
SMILESCC/C(C)=C/C(=O)O[C@@H]1[C@H](O)C=C(C(=O)OC)C[C@H]1OC(=O)/C=C(\C)CC
InChIInChI=1S/C20H28O7/c1-6-12(3)8-17(22)26-16-11-14(20(24)25-5)10-15(21)19(16)27-18(23)9-13(4)7-2/h8-10,15-16,19,21H,6-7,11H2,1-5H3/b12-8+,13-9+/t15-,16-,19-/m1/s1
InChIKeyJBACGGCHMOGCEM-VVIKSDSVSA-N
MW380.44 g/mol
LogP2.39
Rot. Bonds7

About methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate

methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate (PubChem CID 14034010) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
PubChem CID14034010
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Namemethyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
SMILESCC/C(C)=C/C(=O)O[C@@H]1[C@H](O)C=C(C(=O)OC)C[C@H]1OC(=O)/C=C(\C)CC
InChIInChI=1S/C20H28O7/c1-6-12(3)8-17(22)26-16-11-14(20(24)25-5)10-15(21)19(16)27-18(23)9-13(4)7-2/h8-10,15-16,19,21H,6-7,11H2,1-5H3/b12-8+,13-9+/t15-,16-,19-/m1/s1
InChIKeyJBACGGCHMOGCEM-VVIKSDSVSA-N
XLogP2.39
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate (CID 14034010) is methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate is CC/C(C)=C/C(=O)O[C@@H]1[C@H](O)C=C(C(=O)OC)C[C@H]1OC(=O)/C=C(\C)CC.
What is the InChIKey of methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate?
The InChIKey is JBACGGCHMOGCEM-VVIKSDSVSA-N. The full InChI is InChI=1S/C20H28O7/c1-6-12(3)8-17(22)26-16-11-14(20(24)25-5)10-15(21)19(16)27-18(23)9-13(4)7-2/h8-10,15-16,19,21H,6-7,11H2,1-5H3/b12-8+,13-9+/t15-,16-,19-/m1/s1.
What are the key properties of methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate?
methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate is sourced from PubChem (CID 14034010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).