2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid

C12H16O6 — CID 102426654

IUPAC2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
SMILESCOC(=O)[C@H]1CC=C(CC(=O)O)C[C@@H]1C(=O)OC
InChIInChI=1S/C12H16O6/c1-17-11(15)8-4-3-7(6-10(13)14)5-9(8)12(16)18-2/h3,8-9H,4-6H2,1-2H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyVGPQHOFTAODCRL-IUCAKERBSA-N
MW256.25 g/mol
LogP0.76
Rot. Bonds4

About 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid

2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid (PubChem CID 102426654) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
PubChem CID102426654
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
SMILESCOC(=O)[C@H]1CC=C(CC(=O)O)C[C@@H]1C(=O)OC
InChIInChI=1S/C12H16O6/c1-17-11(15)8-4-3-7(6-10(13)14)5-9(8)12(16)18-2/h3,8-9H,4-6H2,1-2H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyVGPQHOFTAODCRL-IUCAKERBSA-N
XLogP0.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R,5R)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426655
diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate
CID 22212401
dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 14979769
dimethyl 4-(4-methylocta-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
CID 123926902
dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
CID 10473429
2-(4-trimethylsilyloxycyclopenten-1-yl)acetic acid
CID 70459172
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate
CID 163556898
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid?
The IUPAC name of 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid (CID 102426654) is 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid.
What is the SMILES notation for 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid?
The canonical SMILES for 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid is COC(=O)[C@H]1CC=C(CC(=O)O)C[C@@H]1C(=O)OC.
What is the InChIKey of 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid?
The InChIKey is VGPQHOFTAODCRL-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16O6/c1-17-11(15)8-4-3-7(6-10(13)14)5-9(8)12(16)18-2/h3,8-9H,4-6H2,1-2H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid?
2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid has a molecular weight of 256.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid is sourced from PubChem (CID 102426654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).