oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate

C24H32O3 — CID 139796912

IUPACoxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate
SMILESO=C(CC1CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21)OC1CCCCO1
InChIInChI=1S/C24H32O3/c25-19(27-20-3-1-2-6-26-20)10-14-8-15-9-16(14)24-18-11-17(23(15)24)21-12-4-5-13(7-12)22(18)21/h4-5,12-18,20-24H,1-3,6-11H2
InChIKeySKFMQFJPRPWAGU-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.42
Rot. Bonds3

About oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate

oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate (PubChem CID 139796912) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate.

Molecular Properties

Compound Nameoxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate
PubChem CID139796912
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Nameoxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate
SMILESO=C(CC1CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21)OC1CCCCO1
InChIInChI=1S/C24H32O3/c25-19(27-20-3-1-2-6-26-20)10-14-8-15-9-16(14)24-18-11-17(23(15)24)21-12-4-5-13(7-12)22(18)21/h4-5,12-18,20-24H,1-3,6-11H2
InChIKeySKFMQFJPRPWAGU-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
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

tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate
CID 139796913
3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 161243499
1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 23561067
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
[5-(oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
CID 139797074
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
oxan-2-yl butanoate
CID 14932559
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
oxan-2-yl 3-phenylpropanoate
CID 10609743
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,3-dioxane
CID 23560999

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate?
The IUPAC name of oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate (CID 139796912) is oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate.
What is the SMILES notation for oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate?
The canonical SMILES for oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate is O=C(CC1CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate?
The InChIKey is SKFMQFJPRPWAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c25-19(27-20-3-1-2-6-26-20)10-14-8-15-9-16(14)24-18-11-17(23(15)24)21-12-4-5-13(7-12)22(18)21/h4-5,12-18,20-24H,1-3,6-11H2.
What are the key properties of oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate?
oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate has a molecular weight of 368.52 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate is sourced from PubChem (CID 139796912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).