(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C13H16O2 — CID 177458663

IUPAC(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H16O2/c14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2,(H,14,15)/t6-,7+,8+,9-,10-,11+,12-/m1/s1
InChIKeyKFWJXQDORLWKBB-WIPACMQISA-N
MW204.27 g/mol
LogP2.17
Rot. Bonds1

About (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 177458663) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID177458663
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H16O2/c14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2,(H,14,15)/t6-,7+,8+,9-,10-,11+,12-/m1/s1
InChIKeyKFWJXQDORLWKBB-WIPACMQISA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
N,N-dimethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
CID 154076721
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
CID 139919678
9-but-1-en-2-yltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 123420244
11-prop-1-en-2-ylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139655368
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353382
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 177458663) is (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is KFWJXQDORLWKBB-WIPACMQISA-N. The full InChI is InChI=1S/C13H16O2/c14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2,(H,14,15)/t6-,7+,8+,9-,10-,11+,12-/m1/s1.
What are the key properties of (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 204.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 177458663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).