5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid

C16H22O7 — CID 134980129

IUPAC5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@]2(CCCCC(=O)O)C=C[C@@]1(C)O2
InChIInChI=1S/C16H22O7/c1-15-8-9-16(23-15,7-5-4-6-10(17)18)12(14(20)22-3)11(15)13(19)21-2/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)/t11-,12+,15+,16-/m0/s1
InChIKeySTNBPAKTSAXAJM-OJDYBEQGSA-N
MW326.35 g/mol
LogP1.31
Rot. Bonds7

About 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid

5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid (PubChem CID 134980129) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid
PubChem CID134980129
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@]2(CCCCC(=O)O)C=C[C@@]1(C)O2
InChIInChI=1S/C16H22O7/c1-15-8-9-16(23-15,7-5-4-6-10(17)18)12(14(20)22-3)11(15)13(19)21-2/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)/t11-,12+,15+,16-/m0/s1
InChIKeySTNBPAKTSAXAJM-OJDYBEQGSA-N
XLogP1.31
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid?
The IUPAC name of 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid (CID 134980129) is 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid?
The canonical SMILES for 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@]2(CCCCC(=O)O)C=C[C@@]1(C)O2.
What is the InChIKey of 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid?
The InChIKey is STNBPAKTSAXAJM-OJDYBEQGSA-N. The full InChI is InChI=1S/C16H22O7/c1-15-8-9-16(23-15,7-5-4-6-10(17)18)12(14(20)22-3)11(15)13(19)21-2/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)/t11-,12+,15+,16-/m0/s1.
What are the key properties of 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid?
5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid has a molecular weight of 326.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid is sourced from PubChem (CID 134980129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).