cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid

C14H22O6 — CID 134962375

IUPACcis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESC/C=C/[C@H]1[C@H](C(OCC)OCC)C1(C(=O)O)C(=O)OC
InChIInChI=1S/C14H22O6/c1-5-8-9-10(11(19-6-2)20-7-3)14(9,12(15)16)13(17)18-4/h5,8-11H,6-7H2,1-4H3,(H,15,16)/b8-5+/t9-,10+,14?/m0/s1
InChIKeyKXFUBTZGZNVERA-OSQIDADMSA-N
MW286.32 g/mol
LogP1.45
Rot. Bonds8

About cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid

cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 134962375) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID134962375
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namecis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESC/C=C/[C@H]1[C@H](C(OCC)OCC)C1(C(=O)O)C(=O)OC
InChIInChI=1S/C14H22O6/c1-5-8-9-10(11(19-6-2)20-7-3)14(9,12(15)16)13(17)18-4/h5,8-11H,6-7H2,1-4H3,(H,15,16)/b8-5+/t9-,10+,14?/m0/s1
InChIKeyKXFUBTZGZNVERA-OSQIDADMSA-N
XLogP1.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid (CID 134962375) is cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid is C/C=C/[C@H]1[C@H](C(OCC)OCC)C1(C(=O)O)C(=O)OC.
What is the InChIKey of cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is KXFUBTZGZNVERA-OSQIDADMSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-8-9-10(11(19-6-2)20-7-3)14(9,12(15)16)13(17)18-4/h5,8-11H,6-7H2,1-4H3,(H,15,16)/b8-5+/t9-,10+,14?/m0/s1.
What are the key properties of cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid?
cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-(diethoxymethyl)-1-methoxycarbonyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134962375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).