(1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid

C15H22O7 — CID 155518622

IUPAC(1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
SMILESC/C(=C\CC[C@]1(C)[C@@H](C(=O)O)C[C@H]1[C@](C)(O)C(=O)O)C(=O)O
InChIInChI=1S/C15H22O7/c1-8(11(16)17)5-4-6-14(2)9(12(18)19)7-10(14)15(3,22)13(20)21/h5,9-10,22H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/b8-5+/t9-,10-,14-,15+/m1/s1
InChIKeyQYTRYTIHFJMWRS-FQBVHBCQSA-N
MW314.33 g/mol
LogP1.36
Rot. Bonds7

About (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid

(1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 155518622) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
PubChem CID155518622
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
SMILESC/C(=C\CC[C@]1(C)[C@@H](C(=O)O)C[C@H]1[C@](C)(O)C(=O)O)C(=O)O
InChIInChI=1S/C15H22O7/c1-8(11(16)17)5-4-6-14(2)9(12(18)19)7-10(14)15(3,22)13(20)21/h5,9-10,22H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/b8-5+/t9-,10-,14-,15+/m1/s1
InChIKeyQYTRYTIHFJMWRS-FQBVHBCQSA-N
XLogP1.36
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid (CID 155518622) is (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid is C/C(=C\CC[C@]1(C)[C@@H](C(=O)O)C[C@H]1[C@](C)(O)C(=O)O)C(=O)O.
What is the InChIKey of (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is QYTRYTIHFJMWRS-FQBVHBCQSA-N. The full InChI is InChI=1S/C15H22O7/c1-8(11(16)17)5-4-6-14(2)9(12(18)19)7-10(14)15(3,22)13(20)21/h5,9-10,22H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/b8-5+/t9-,10-,14-,15+/m1/s1.
What are the key properties of (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid?
(1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 155518622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).