2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid

C11H14O6 — CID 152743423

IUPAC2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid
SMILESCC=C1[C@H](CC(=O)O)C(C(=O)OC)=CO[C@H]1O
InChIInChI=1S/C11H14O6/c1-3-6-7(4-9(12)13)8(10(14)16-2)5-17-11(6)15/h3,5,7,11,15H,4H2,1-2H3,(H,12,13)/t7-,11+/m0/s1
InChIKeyFIKLMMHLPVXWJN-WRWORJQWSA-N
MW242.23 g/mol
LogP0.43
Rot. Bonds3

About 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid

2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid (PubChem CID 152743423) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid
PubChem CID152743423
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid
SMILESCC=C1[C@H](CC(=O)O)C(C(=O)OC)=CO[C@H]1O
InChIInChI=1S/C11H14O6/c1-3-6-7(4-9(12)13)8(10(14)16-2)5-17-11(6)15/h3,5,7,11,15H,4H2,1-2H3,(H,12,13)/t7-,11+/m0/s1
InChIKeyFIKLMMHLPVXWJN-WRWORJQWSA-N
XLogP0.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(+)-Genipin
CID 442424
Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 23340
methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44144320
methyl (1R,4aR,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 73265201
methyl (4aS,7aS)-1-hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 6325197
Methyl (1r,2r,6s)-2-hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate
CID 40491677
Verbeofflin I
CID 101875571
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl (1S,4aR,7aR)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 98047565
methyl (4S,5E,6S)-5-ethylidene-6-methoxy-4-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 168340622
2-hydroxy-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164187
methyl (1S,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 25271870

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid (CID 152743423) is 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid is CC=C1[C@H](CC(=O)O)C(C(=O)OC)=CO[C@H]1O.
What is the InChIKey of 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid?
The InChIKey is FIKLMMHLPVXWJN-WRWORJQWSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-6-7(4-9(12)13)8(10(14)16-2)5-17-11(6)15/h3,5,7,11,15H,4H2,1-2H3,(H,12,13)/t7-,11+/m0/s1.
What are the key properties of 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid?
2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid has a molecular weight of 242.23 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-3-ethylidene-2-hydroxy-5-methoxycarbonyl-4H-pyran-4-yl]acetic acid is sourced from PubChem (CID 152743423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).