2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C21H30O4 — CID 58734400

IUPAC2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCC(CO)O1
InChIInChI=1S/C21H30O4/c1-21(2,17-6-5-14(10-22)24-17)25-20(23)16-9-13-8-15(16)19-12-4-3-11(7-12)18(13)19/h3-4,11-19,22H,5-10H2,1-2H3
InChIKeyCQWORWCJDGTRCS-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.94
Rot. Bonds4

About 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 58734400) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID58734400
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCC(CO)O1
InChIInChI=1S/C21H30O4/c1-21(2,17-6-5-14(10-22)24-17)25-20(23)16-9-13-8-15(16)19-12-4-3-11(7-12)18(13)19/h3-4,11-19,22H,5-10H2,1-2H3
InChIKeyCQWORWCJDGTRCS-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4,4-Difluoro-3,5-dihydroxy-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 57676679
[4,4-Difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 57676789
[4,4-Difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 57676800
(1,1-Difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 70992435
[3-Acetyloxy-4,4-difluoro-5-methyl-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 89786676
2-(4-Hydroxycyclohexyl)propan-2-yl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 18008733
3-[Hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one
CID 18345695
3-[Hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one
CID 18345696
Actinium;3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxolan-2-one
CID 18345697
3-[1-Hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
CID 18345698
Actinium;3-[1-hydroxy-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
CID 18345699
3-[1-Hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]oxolan-2-one
CID 18345701

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 58734400) is 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 2-[5-(hydroxymethyl)oxolan-2-yl]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)C1CCC(CO)O1.
What is the InChIKey of 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is CQWORWCJDGTRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-21(2,17-6-5-14(10-22)24-17)25-20(23)16-9-13-8-15(16)19-12-4-3-11(7-12)18(13)19/h3-4,11-19,22H,5-10H2,1-2H3.
What are the key properties of 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)oxolan-2-yl]propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 58734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).