tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

C27H38O5 — CID 139828864

IUPACtert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)CC1C2CC(C1C(=O)OC(C)(C)C)C1C3OC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C27H38O5/c1-26(2,3)31-17(28)11-15-14-10-16(20(15)25(29)32-27(4,5)6)22-21(14)23-18-12-7-8-13(9-12)19(18)24(22)30-23/h7-8,12-16,18-24H,9-11H2,1-6H3
InChIKeyIOHCQPKTSDUANR-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (PubChem CID 139828864) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
PubChem CID139828864
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Nametert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)CC1C2CC(C1C(=O)OC(C)(C)C)C1C3OC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C27H38O5/c1-26(2,3)31-17(28)11-15-14-10-16(20(15)25(29)32-27(4,5)6)22-21(14)23-18-12-7-8-13(9-12)19(18)24(22)30-23/h7-8,12-16,18-24H,9-11H2,1-6H3
InChIKeyIOHCQPKTSDUANR-UHFFFAOYSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (CID 139828864) is tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is CC(C)(C)OC(=O)CC1C2CC(C1C(=O)OC(C)(C)C)C1C3OC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The InChIKey is IOHCQPKTSDUANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-26(2,3)31-17(28)11-15-14-10-16(20(15)25(29)32-27(4,5)6)22-21(14)23-18-12-7-8-13(9-12)19(18)24(22)30-23/h7-8,12-16,18-24H,9-11H2,1-6H3.
What are the key properties of tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is sourced from PubChem (CID 139828864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).