tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate

C23H34O5 — CID 135032231

IUPACtert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@]1(C)C(=O)C=CC23CCC(CC21)C1OC(C)(C)OC13
InChIInChI=1S/C23H34O5/c1-20(2,3)26-17(25)9-10-22(6)15-13-14-7-11-23(15,12-8-16(22)24)19-18(14)27-21(4,5)28-19/h8,12,14-15,18-19H,7,9-11,13H2,1-6H3/t14?,15?,18?,19?,22-,23?/m1/s1
InChIKeyGNLHWTZOBYJQNZ-YUFNUBBSSA-N
MW390.52 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate

tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate (PubChem CID 135032231) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate
PubChem CID135032231
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Nametert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@]1(C)C(=O)C=CC23CCC(CC21)C1OC(C)(C)OC13
InChIInChI=1S/C23H34O5/c1-20(2,3)26-17(25)9-10-22(6)15-13-14-7-11-23(15,12-8-16(22)24)19-18(14)27-21(4,5)28-19/h8,12,14-15,18-19H,7,9-11,13H2,1-6H3/t14?,15?,18?,19?,22-,23?/m1/s1
InChIKeyGNLHWTZOBYJQNZ-YUFNUBBSSA-N
XLogP4.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
CID 139583335
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CID 166027705
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tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
CID 58491678
tert-butyl 2-[[(3aS,4aS,5S,8aR,9aR)-2,2-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydronaphtho[6,7-d][1,3]dioxol-5-yl]oxy]acetate
CID 101108313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate?
The IUPAC name of tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate (CID 135032231) is tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C)C(=O)C=CC23CCC(CC21)C1OC(C)(C)OC13.
What is the InChIKey of tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate?
The InChIKey is GNLHWTZOBYJQNZ-YUFNUBBSSA-N. The full InChI is InChI=1S/C23H34O5/c1-20(2,3)26-17(25)9-10-22(6)15-13-14-7-11-23(15,12-8-16(22)24)19-18(14)27-21(4,5)28-19/h8,12,14-15,18-19H,7,9-11,13H2,1-6H3/t14?,15?,18?,19?,22-,23?/m1/s1.
What are the key properties of tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate?
tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate has a molecular weight of 390.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5R)-5,11,11-trimethyl-4-oxo-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadec-2-en-5-yl]propanoate is sourced from PubChem (CID 135032231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).