tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate

C27H36O3 — CID 139828835

IUPACtert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate
SMILESCC1C2CC(C1C(=O)OC(C)(C)C)C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C27H36O3/c1-10-13-8-14(17(10)26(28)30-27(2,3)4)21-20(13)24-22-15-9-16(23(22)25(21)29-24)19-12-6-5-11(7-12)18(15)19/h5-6,10-25H,7-9H2,1-4H3
InChIKeyKYCPXHJJUXKINE-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.56
Rot. Bonds1

About tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate

tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate (PubChem CID 139828835) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate
PubChem CID139828835
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Nametert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate
SMILESCC1C2CC(C1C(=O)OC(C)(C)C)C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C27H36O3/c1-10-13-8-14(17(10)26(28)30-27(2,3)4)21-20(13)24-22-15-9-16(23(22)25(21)29-24)19-12-6-5-11(7-12)18(15)19/h5-6,10-25H,7-9H2,1-4H3
InChIKeyKYCPXHJJUXKINE-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate?
The IUPAC name of tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate (CID 139828835) is tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate.
What is the SMILES notation for tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate?
The canonical SMILES for tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate is CC1C2CC(C1C(=O)OC(C)(C)C)C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate?
The InChIKey is KYCPXHJJUXKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-10-13-8-14(17(10)26(28)30-27(2,3)4)21-20(13)24-22-15-9-16(23(22)25(21)29-24)19-12-6-5-11(7-12)18(15)19/h5-6,10-25H,7-9H2,1-4H3.
What are the key properties of tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate?
tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate has a molecular weight of 408.58 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate is sourced from PubChem (CID 139828835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).