4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate

C22H32O10 — CID 100949809

IUPAC4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESC=C(C)C(=O)O[C@@H]([C@H](OC(=O)/C=C/C(=O)OCC)[C@H]1COC(C)(C)O1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H32O10/c1-8-26-16(23)9-10-17(24)29-18(14-11-27-21(4,5)31-14)19(30-20(25)13(2)3)15-12-28-22(6,7)32-15/h9-10,14-15,18-19H,2,8,11-12H2,1,3-7H3/b10-9+/t14-,15-,18-,19-/m1/s1
InChIKeyCOJZALALQGZIHR-JAAYDSPISA-N
MW456.49 g/mol
LogP1.81
Rot. Bonds9

About 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 100949809) has the molecular formula C22H32O10 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID100949809
Molecular FormulaC22H32O10
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESC=C(C)C(=O)O[C@@H]([C@H](OC(=O)/C=C/C(=O)OCC)[C@H]1COC(C)(C)O1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H32O10/c1-8-26-16(23)9-10-17(24)29-18(14-11-27-21(4,5)31-14)19(30-20(25)13(2)3)15-12-28-22(6,7)32-15/h9-10,14-15,18-19H,2,8,11-12H2,1,3-7H3/b10-9+/t14-,15-,18-,19-/m1/s1
InChIKeyCOJZALALQGZIHR-JAAYDSPISA-N
XLogP1.81
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate (CID 100949809) is 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate is C=C(C)C(=O)O[C@@H]([C@H](OC(=O)/C=C/C(=O)OCC)[C@H]1COC(C)(C)O1)[C@H]1COC(C)(C)O1.
What is the InChIKey of 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is COJZALALQGZIHR-JAAYDSPISA-N. The full InChI is InChI=1S/C22H32O10/c1-8-26-16(23)9-10-17(24)29-18(14-11-27-21(4,5)31-14)19(30-20(25)13(2)3)15-12-28-22(6,7)32-15/h9-10,14-15,18-19H,2,8,11-12H2,1,3-7H3/b10-9+/t14-,15-,18-,19-/m1/s1.
What are the key properties of 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 456.49 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 100949809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).