2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C23H34O3 — CID 139974601

IUPAC2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCCC(O)CC1
InChIInChI=1S/C23H34O3/c1-23(2,16-4-3-5-17(24)9-8-16)26-22(25)19-12-15-11-18(19)21-14-7-6-13(10-14)20(15)21/h6-7,13-21,24H,3-5,8-12H2,1-2H3
InChIKeyKHYOOOHPGVDQSV-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.34
Rot. Bonds3

About 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139974601) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139974601
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCCC(O)CC1
InChIInChI=1S/C23H34O3/c1-23(2,16-4-3-5-17(24)9-8-16)26-22(25)19-12-15-11-18(19)21-14-7-6-13(10-14)20(15)21/h6-7,13-21,24H,3-5,8-12H2,1-2H3
InChIKeyKHYOOOHPGVDQSV-UHFFFAOYSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172844405
2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736117
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172810927
2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
CID 172794333
1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172815465
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58785780
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
(1-methylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 22967748

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139974601) is 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCCC(O)CC1.
What is the InChIKey of 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is KHYOOOHPGVDQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-23(2,16-4-3-5-17(24)9-8-16)26-22(25)19-12-15-11-18(19)21-14-7-6-13(10-14)20(15)21/h6-7,13-21,24H,3-5,8-12H2,1-2H3.
What are the key properties of 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 358.52 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycycloheptyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139974601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).