(1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid

C15H20O5 — CID 170989048

IUPAC(1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid
SMILESC/C(=C\C[C@H](O)[C@@]1(C)[C@@H]2C=C(C(=O)O)CC[C@@H]21)C(=O)O
InChIInChI=1S/C15H20O5/c1-8(13(17)18)3-6-12(16)15(2)10-5-4-9(14(19)20)7-11(10)15/h3,7,10-12,16H,4-6H2,1-2H3,(H,17,18)(H,19,20)/b8-3+/t10-,11+,12-,15+/m0/s1
InChIKeyDUTOFLKWGZOJIC-KUPBRIPVSA-N
MW280.32 g/mol
LogP1.83
Rot. Bonds5

About (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid

(1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid (PubChem CID 170989048) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid
PubChem CID170989048
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid
SMILESC/C(=C\C[C@H](O)[C@@]1(C)[C@@H]2C=C(C(=O)O)CC[C@@H]21)C(=O)O
InChIInChI=1S/C15H20O5/c1-8(13(17)18)3-6-12(16)15(2)10-5-4-9(14(19)20)7-11(10)15/h3,7,10-12,16H,4-6H2,1-2H3,(H,17,18)(H,19,20)/b8-3+/t10-,11+,12-,15+/m0/s1
InChIKeyDUTOFLKWGZOJIC-KUPBRIPVSA-N
XLogP1.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid?
The IUPAC name of (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid (CID 170989048) is (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid.
What is the SMILES notation for (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid?
The canonical SMILES for (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid is C/C(=C\C[C@H](O)[C@@]1(C)[C@@H]2C=C(C(=O)O)CC[C@@H]21)C(=O)O.
What is the InChIKey of (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid?
The InChIKey is DUTOFLKWGZOJIC-KUPBRIPVSA-N. The full InChI is InChI=1S/C15H20O5/c1-8(13(17)18)3-6-12(16)15(2)10-5-4-9(14(19)20)7-11(10)15/h3,7,10-12,16H,4-6H2,1-2H3,(H,17,18)(H,19,20)/b8-3+/t10-,11+,12-,15+/m0/s1.
What are the key properties of (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid?
(1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-[(E,1S)-4-carboxy-1-hydroxypent-3-enyl]-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid is sourced from PubChem (CID 170989048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).