(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C14H18O4 — CID 99947138

IUPAC(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(C)OC(=O)[C@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C14H18O4/c1-6(2)18-14(17)12-8-4-3-7(9-5-10(8)9)11(12)13(15)16/h3-4,6-12H,5H2,1-2H3,(H,15,16)/t7-,8-,9-,10-,11-,12-/m0/s1
InChIKeyMRYDRSPUGRYMMW-ZNSCXOEOSA-N
MW250.29 g/mol
LogP1.71
Rot. Bonds3

About (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 99947138) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID99947138
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(C)OC(=O)[C@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C14H18O4/c1-6(2)18-14(17)12-8-4-3-7(9-5-10(8)9)11(12)13(15)16/h3-4,6-12H,5H2,1-2H3,(H,15,16)/t7-,8-,9-,10-,11-,12-/m0/s1
InChIKeyMRYDRSPUGRYMMW-ZNSCXOEOSA-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

7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 46779159
(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124822405
3-propan-2-yloxycarbonylcyclopropane-1,2-dicarboxylic acid
CID 175588676
8-(8-carboxytricyclo[4.2.2.02,5]deca-3,9-diene-7-carbonyl)oxycarbonyltricyclo[4.2.2.02,5]deca-3,9-diene-7-carboxylic acid
CID 21139698
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
CID 98163276
3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 118573541
propan-2-yl cyclopropanecarboxylate
CID 550170
(1S,2R,4R,5S,6R,7R)-7-[(4-ethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124714933
(1S,2S,4R,5S,6R,7R)-7-[(4-methoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124775757
(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98280457
8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid
CID 22214553
propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101444932

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 99947138) is (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is CC(C)OC(=O)[C@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is MRYDRSPUGRYMMW-ZNSCXOEOSA-N. The full InChI is InChI=1S/C14H18O4/c1-6(2)18-14(17)12-8-4-3-7(9-5-10(8)9)11(12)13(15)16/h3-4,6-12H,5H2,1-2H3,(H,15,16)/t7-,8-,9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-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,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 99947138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).