(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid

C14H18O4 — CID 166941552

IUPAC(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
SMILESCCOC(=O)C1[C@H]2CC[C@H](C3C=CC32)[C@@H]1C(=O)O
InChIInChI=1S/C14H18O4/c1-2-18-14(17)12-10-6-5-9(11(12)13(15)16)7-3-4-8(7)10/h3-4,7-12H,2,5-6H2,1H3,(H,15,16)/t7?,8?,9-,10+,11+,12?/m1/s1
InChIKeySVBOUQSLDUTFFQ-GOGMMUSISA-N
MW250.29 g/mol
LogP1.71
Rot. Bonds3

About (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid

(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid (PubChem CID 166941552) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
PubChem CID166941552
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
SMILESCCOC(=O)C1[C@H]2CC[C@H](C3C=CC32)[C@@H]1C(=O)O
InChIInChI=1S/C14H18O4/c1-2-18-14(17)12-10-6-5-9(11(12)13(15)16)7-3-4-8(7)10/h3-4,7-12H,2,5-6H2,1H3,(H,15,16)/t7?,8?,9-,10+,11+,12?/m1/s1
InChIKeySVBOUQSLDUTFFQ-GOGMMUSISA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69045635
5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 141321163
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl (6R)-6-hydroxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate
CID 135036680
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 67496280
3-ethoxycarbonyl-6-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 138570710
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 138571002

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid?
The IUPAC name of (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid (CID 166941552) is (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid.
What is the SMILES notation for (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid?
The canonical SMILES for (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid is CCOC(=O)C1[C@H]2CC[C@H](C3C=CC32)[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid?
The InChIKey is SVBOUQSLDUTFFQ-GOGMMUSISA-N. The full InChI is InChI=1S/C14H18O4/c1-2-18-14(17)12-10-6-5-9(11(12)13(15)16)7-3-4-8(7)10/h3-4,7-12H,2,5-6H2,1H3,(H,15,16)/t7?,8?,9-,10+,11+,12?/m1/s1.
What are the key properties of (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid?
(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid is sourced from PubChem (CID 166941552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).