calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid

C11H14CaO6+2 — CID 54606827

IUPACcalcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
SMILESCOC(=O)C1=COC(C)C(C=O)C1CC(=O)O.[Ca+2]
InChIInChI=1S/C11H14O6.Ca/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2;/h4-8H,3H2,1-2H3,(H,13,14);/q;+2
InChIKeyGEGQBARFESROJN-UHFFFAOYSA-N
MW282.31 g/mol
LogP-0.01
Rot. Bonds4

About calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid

calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid (PubChem CID 54606827) has the molecular formula C11H14CaO6+2 and a molecular weight of 282.31 g/mol. Its IUPAC name is calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid.

Molecular Properties

Compound Namecalcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
PubChem CID54606827
Molecular FormulaC11H14CaO6+2
Molecular Weight282.31 g/mol
Exact Mass282.04
IUPAC Namecalcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
SMILESCOC(=O)C1=COC(C)C(C=O)C1CC(=O)O.[Ca+2]
InChIInChI=1S/C11H14O6.Ca/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2;/h4-8H,3H2,1-2H3,(H,13,14);/q;+2
InChIKeyGEGQBARFESROJN-UHFFFAOYSA-N
XLogP-0.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102285661
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262
methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 143805443
methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 15726619
2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(2S)-oxiran-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 10693414
methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 162934105
2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(2S)-oxiran-2-yl]-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 10745933
2-[(2R,3R,4S)-3-[(1S)-1-acetyloxyethyl]-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 162914619
2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 10864093
2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 162949267
methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102285665
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848

Frequently Asked Questions

What is the IUPAC name of calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid?
The IUPAC name of calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid (CID 54606827) is calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid.
What is the SMILES notation for calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid?
The canonical SMILES for calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid is COC(=O)C1=COC(C)C(C=O)C1CC(=O)O.[Ca+2].
What is the InChIKey of calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid?
The InChIKey is GEGQBARFESROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6.Ca/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2;/h4-8H,3H2,1-2H3,(H,13,14);/q;+2.
What are the key properties of calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid?
calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid has a molecular weight of 282.31 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid is sourced from PubChem (CID 54606827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).