2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate

C14H20O7 — CID 134831539

IUPAC2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate
SMILESC=CC[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C14H20O7/c1-4-7-8(15)9-10(12(16)19-5-2)11(9)21-14(18)13(17)20-6-3/h4,8-11,15H,1,5-7H2,2-3H3/t8-,9-,10-,11-/m0/s1
InChIKeyFNYUVWREDIZARI-NAKRPEOUSA-N
MW300.31 g/mol
LogP0.21
Rot. Bonds7

About 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate

2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate (PubChem CID 134831539) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate
PubChem CID134831539
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate
SMILESC=CC[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C14H20O7/c1-4-7-8(15)9-10(12(16)19-5-2)11(9)21-14(18)13(17)20-6-3/h4,8-11,15H,1,5-7H2,2-3H3/t8-,9-,10-,11-/m0/s1
InChIKeyFNYUVWREDIZARI-NAKRPEOUSA-N
XLogP0.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate with MolForge

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Related Compounds

diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
CID 134861208
Rgkhuaizpwmmlx-bjdjzhngsa-
CID 10641158
Frhhqoqzckylin-jbdrjprfsa-
CID 10802095
Rgkhuaizpwmmlx-rhyqmdgzsa-
CID 15459188
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid
CID 22801962
[(2R,3R,4S)-3,4-diacetyloxy-2-hydroxy-4-[(1R)-1-hydroxy-2-methyl-3-oxo-2-pent-1-enoxycyclopropyl]butyl] acetate
CID 53794164
methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate
CID 54096678
9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid
CID 139794771
Methyl 2,3-dihydroxy-2-prop-2-enyl-3-(1,2,3-trihydroxypropyl)hex-5-enoate
CID 145797871
trans-ethyl (1R,2R)-2-(1-hydroxybut-3-enyl)cyclopropane-1-carboxylate
CID 156742947
trans-ethyl (1S,2S)-2-(1-hydroxybut-3-enyl)cyclopropane-1-carboxylate
CID 171442231
2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S,3E)-1-hydroxyhexa-3,5-dienyl]cyclopropyl] 1-O-methyl oxalate
CID 11151092

Frequently Asked Questions

What is the IUPAC name of 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate (CID 134831539) is 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate is C=CC[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OCC)[C@H]1C(=O)OCC.
What is the InChIKey of 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate?
The InChIKey is FNYUVWREDIZARI-NAKRPEOUSA-N. The full InChI is InChI=1S/C14H20O7/c1-4-7-8(15)9-10(12(16)19-5-2)11(9)21-14(18)13(17)20-6-3/h4,8-11,15H,1,5-7H2,2-3H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate?
2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate has a molecular weight of 300.31 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate is sourced from PubChem (CID 134831539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).