methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

C14H20O7 — CID 24773654

IUPACmethyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)/C=C/C(=O)OC
InChIInChI=1S/C14H20O7/c1-14(2)20-10(6-8-12(17)19-4)13(21-14)9(15)5-7-11(16)18-3/h5-10,13,15H,1-4H3/b7-5+,8-6+/t9-,10-,13-/m0/s1
InChIKeyOJOLBKSPBJFEGV-QJWKQHRBSA-N
MW300.31 g/mol
LogP0.33
Rot. Bonds5

About methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 24773654) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID24773654
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namemethyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)/C=C/C(=O)OC
InChIInChI=1S/C14H20O7/c1-14(2)20-10(6-8-12(17)19-4)13(21-14)9(15)5-7-11(16)18-3/h5-10,13,15H,1-4H3/b7-5+,8-6+/t9-,10-,13-/m0/s1
InChIKeyOJOLBKSPBJFEGV-QJWKQHRBSA-N
XLogP0.33
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate with MolForge

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Related Compounds

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CID 11438730
methyl (E,4S)-4-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
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CID 10755623
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 6519224
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
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methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 91478787
methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11304020
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CID 46913996

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 24773654) is methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is COC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is OJOLBKSPBJFEGV-QJWKQHRBSA-N. The full InChI is InChI=1S/C14H20O7/c1-14(2)20-10(6-8-12(17)19-4)13(21-14)9(15)5-7-11(16)18-3/h5-10,13,15H,1-4H3/b7-5+,8-6+/t9-,10-,13-/m0/s1.
What are the key properties of methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 24773654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).