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

C15H20O7 — CID 11370371

IUPAC5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-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@H]1O2
InChIInChI=1S/C15H20O7/c1-20-13(18)11-9-6-8-15(22-9,12(11)14(19)21-2)7-4-3-5-10(16)17/h6,8-9,11-12H,3-5,7H2,1-2H3,(H,16,17)/t9-,11-,12+,15+/m1/s1
InChIKeyMVGUQZRQLKTCLR-NYMYIZQJSA-N
MW312.32 g/mol
LogP0.92
Rot. Bonds7

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

5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid (PubChem CID 11370371) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid
PubChem CID11370371
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-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@H]1O2
InChIInChI=1S/C15H20O7/c1-20-13(18)11-9-6-8-15(22-9,12(11)14(19)21-2)7-4-3-5-10(16)17/h6,8-9,11-12H,3-5,7H2,1-2H3,(H,16,17)/t9-,11-,12+,15+/m1/s1
InChIKeyMVGUQZRQLKTCLR-NYMYIZQJSA-N
XLogP0.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.92
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'}

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Related Compounds

Secotanapartholide B
CID 10265551
Secotanapartholide A
CID 10356188
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
CID 168841
(4S,5S)-5-[(1R,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one
CID 13918470
Endoxo-delta(4)-tetrahydrophthalic acid
CID 43154
(4R,5R)-5-[(1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one
CID 13918471
(3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione
CID 162956580
(4R,5R)-5-[(1S,2S)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one
CID 163028984
(4S,5S)-5-[(1R,2S)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one
CID 10333765
5-(2-Hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one
CID 13918467
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic Acid
CID 11062103

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid?
The IUPAC name of 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid (CID 11370371) is 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid?
The canonical SMILES for 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-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@H]1O2.
What is the InChIKey of 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid?
The InChIKey is MVGUQZRQLKTCLR-NYMYIZQJSA-N. The full InChI is InChI=1S/C15H20O7/c1-20-13(18)11-9-6-8-15(22-9,12(11)14(19)21-2)7-4-3-5-10(16)17/h6,8-9,11-12H,3-5,7H2,1-2H3,(H,16,17)/t9-,11-,12+,15+/m1/s1.
What are the key properties of 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid?
5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid has a molecular weight of 312.32 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid is sourced from PubChem (CID 11370371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).