3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one

C18H24O3 — CID 18345695

IUPAC3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one
SMILESO=C1OCCCC1C(O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H24O3/c19-17(12-2-1-5-21-18(12)20)14-8-11-7-13(14)16-10-4-3-9(6-10)15(11)16/h3-4,9-17,19H,1-2,5-8H2
InChIKeyCWNXJFRQBWZDAC-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.39
Rot. Bonds2

About 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one

3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one (PubChem CID 18345695) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one.

Molecular Properties

Compound Name3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one
PubChem CID18345695
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one
SMILESO=C1OCCCC1C(O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H24O3/c19-17(12-2-1-5-21-18(12)20)14-8-11-7-13(14)16-10-4-3-9(6-10)15(11)16/h3-4,9-17,19H,1-2,5-8H2
InChIKeyCWNXJFRQBWZDAC-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one?
The IUPAC name of 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one (CID 18345695) is 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one.
What is the SMILES notation for 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one?
The canonical SMILES for 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one is O=C1OCCCC1C(O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one?
The InChIKey is CWNXJFRQBWZDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c19-17(12-2-1-5-21-18(12)20)14-8-11-7-13(14)16-10-4-3-9(6-10)15(11)16/h3-4,9-17,19H,1-2,5-8H2.
What are the key properties of 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one?
3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)methyl]oxan-2-one is sourced from PubChem (CID 18345695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).