triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate

C17H26O6 — CID 100931423

IUPACtriethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate
SMILESCCC[C@H]1C=C(C(=O)OCC)[C@@H](C(=O)OCC)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H26O6/c1-5-9-11-10-12(15(18)21-6-2)14(17(20)23-8-4)13(11)16(19)22-7-3/h10-11,13-14H,5-9H2,1-4H3/t11-,13+,14+/m0/s1
InChIKeyHGDGQRKAXQTWPL-IACUBPJLSA-N
MW326.39 g/mol
LogP2.26
Rot. Bonds8

About triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate

triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate (PubChem CID 100931423) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate
PubChem CID100931423
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nametriethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate
SMILESCCC[C@H]1C=C(C(=O)OCC)[C@@H](C(=O)OCC)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H26O6/c1-5-9-11-10-12(15(18)21-6-2)14(17(20)23-8-4)13(11)16(19)22-7-3/h10-11,13-14H,5-9H2,1-4H3/t11-,13+,14+/m0/s1
InChIKeyHGDGQRKAXQTWPL-IACUBPJLSA-N
XLogP2.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione
CID 24970924
Neotussilagolactone
CID 131751132
(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
CID 24970922
Sarcostolide F
CID 24970506
methyl (1R,2S,5E)-2-[(2E)-1-acetyloxy-6-methylhepta-2,5-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
CID 23655341
Sarcostolide G
CID 24970509
[(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
CID 23624833
[(3aR,4R,5E,9S,11aS)-9-acetyloxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 44588011
[(5Z,8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-trien-11-yl] acetate
CID 71770419
[(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate
CID 162673638
(1S,2S,3E,7E,11E,13S)-13-Acetoxycembra-3,7,11,15-tetraen-17,2-olide
CID 46930774
(4-Acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl) acetate
CID 74028384

Frequently Asked Questions

What is the IUPAC name of triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate?
The IUPAC name of triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate (CID 100931423) is triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate is CCC[C@H]1C=C(C(=O)OCC)[C@@H](C(=O)OCC)[C@@H]1C(=O)OCC.
What is the InChIKey of triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate?
The InChIKey is HGDGQRKAXQTWPL-IACUBPJLSA-N. The full InChI is InChI=1S/C17H26O6/c1-5-9-11-10-12(15(18)21-6-2)14(17(20)23-8-4)13(11)16(19)22-7-3/h10-11,13-14H,5-9H2,1-4H3/t11-,13+,14+/m0/s1.
What are the key properties of triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate?
triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (1R,2S,5S)-5-propylcyclopent-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 100931423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).