tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate

C23H30O4 — CID 10571207

IUPACtert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
SMILESC=C(C)C1CCC#CC(O)C/C(C)=C/c2cc(C(=O)OC(C)(C)C)c(o2)C1
InChIInChI=1S/C23H30O4/c1-15(2)17-9-7-8-10-18(24)11-16(3)12-19-14-20(21(13-17)26-19)22(25)27-23(4,5)6/h12,14,17-18,24H,1,7,9,11,13H2,2-6H3/b16-12+
InChIKeyUSBRBGARAYCZES-FOWTUZBSSA-N
MW370.49 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate

tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate (PubChem CID 10571207) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
PubChem CID10571207
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Nametert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
SMILESC=C(C)C1CCC#CC(O)C/C(C)=C/c2cc(C(=O)OC(C)(C)C)c(o2)C1
InChIInChI=1S/C23H30O4/c1-15(2)17-9-7-8-10-18(24)11-16(3)12-19-14-20(21(13-17)26-19)22(25)27-23(4,5)6/h12,14,17-18,24H,1,7,9,11,13H2,2-6H3/b16-12+
InChIKeyUSBRBGARAYCZES-FOWTUZBSSA-N
XLogP4.92
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?
The IUPAC name of tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate (CID 10571207) is tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate.
What is the SMILES notation for tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?
The canonical SMILES for tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate is C=C(C)C1CCC#CC(O)C/C(C)=C/c2cc(C(=O)OC(C)(C)C)c(o2)C1.
What is the InChIKey of tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?
The InChIKey is USBRBGARAYCZES-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H30O4/c1-15(2)17-9-7-8-10-18(24)11-16(3)12-19-14-20(21(13-17)26-19)22(25)27-23(4,5)6/h12,14,17-18,24H,1,7,9,11,13H2,2-6H3/b16-12+.
What are the key properties of tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?
tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate is sourced from PubChem (CID 10571207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).