(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid

C14H18O5 — CID 88676123

IUPAC(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
SMILESO=C[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C14H18O5/c15-7-9-8(5-3-1-2-4-6-10(16)17)11-13-14(19-13)12(9)18-11/h1,3,7-9,11-14H,2,4-6H2,(H,16,17)/b3-1-/t8-,9+,11+,12-,13-,14+/m0/s1
InChIKeyIEDMOEWYUIQODO-NMPPZPFKSA-N
MW266.29 g/mol
LogP1.17
Rot. Bonds7

About (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid

(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid (PubChem CID 88676123) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
PubChem CID88676123
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
SMILESO=C[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C14H18O5/c15-7-9-8(5-3-1-2-4-6-10(16)17)11-13-14(19-13)12(9)18-11/h1,3,7-9,11-14H,2,4-6H2,(H,16,17)/b3-1-/t8-,9+,11+,12-,13-,14+/m0/s1
InChIKeyIEDMOEWYUIQODO-NMPPZPFKSA-N
XLogP1.17
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(2-hydroxyethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677711
(Z)-7-[(1S,2R,4S,5R,6S,7S)-7-(propoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677558
7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 75007233
7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfanylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 54561341
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-[(E)-3-hydroxy-3-phenylprop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88680042
7-[(1S,2R,4S,5R,6S,7R)-7-(ethylsulfinylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 54476763
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
(Z)-7-[(1R,2R,4S,5S,6R,7S)-7-(propylsulfanylmethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677570
(Z)-7-[(1R,2S,4R,5R,6S,7R)-7-[(E,3S)-3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 23305308
(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88671862
7-[(2R,3R)-4-hydroxy-3-(3-hydroxyoct-1-enyl)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 140526543
7-[(1S,2R,4S,5R,6S,7R)-7-(3-hydroxy-3-phenylpropyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 57324266

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid (CID 88676123) is (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid is O=C[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2O[C@@H]1[C@H]1O[C@H]12.
What is the InChIKey of (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The InChIKey is IEDMOEWYUIQODO-NMPPZPFKSA-N. The full InChI is InChI=1S/C14H18O5/c15-7-9-8(5-3-1-2-4-6-10(16)17)11-13-14(19-13)12(9)18-11/h1,3,7-9,11-14H,2,4-6H2,(H,16,17)/b3-1-/t8-,9+,11+,12-,13-,14+/m0/s1.
What are the key properties of (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid is sourced from PubChem (CID 88676123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).