methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C15H22O7 — CID 11781990

IUPACmethyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C15H22O7/c1-14(2)19-9(6-7-11(17)18-5)12(21-14)13-10(8-16)20-15(3,4)22-13/h6-10,12-13H,1-5H3/b7-6-/t9-,10+,12+,13+/m0/s1
InChIKeyWRAORPGAXDMEBI-JNXHITGISA-N
MW314.33 g/mol
LogP0.95
Rot. Bonds4

About methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 11781990) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID11781990
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namemethyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C15H22O7/c1-14(2)19-9(6-7-11(17)18-5)12(21-14)13-10(8-16)20-15(3,4)22-13/h6-10,12-13H,1-5H3/b7-6-/t9-,10+,12+,13+/m0/s1
InChIKeyWRAORPGAXDMEBI-JNXHITGISA-N
XLogP0.95
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 11781990) is methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)/C=C\[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is WRAORPGAXDMEBI-JNXHITGISA-N. The full InChI is InChI=1S/C15H22O7/c1-14(2)19-9(6-7-11(17)18-5)12(21-14)13-10(8-16)20-15(3,4)22-13/h6-10,12-13H,1-5H3/b7-6-/t9-,10+,12+,13+/m0/s1.
What are the key properties of methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 314.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 11781990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).