tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate

C42H64O9 — CID 18684345

IUPACtert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(CC(=O)OC(C)(C)C)C1CC2CC1C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C42H64O9/c1-19-23-13-25(29(43)17-31(44)50-41(3,4)5)27(14-23)33(19)37-24-15-26(30(48-9)18-32(45)51-42(6,7)8)28(16-24)38(37)36-22-11-10-21(12-22)35(36)34-20(2)39(46)49-40(34)47/h19-30,33-38,43H,10-18H2,1-9H3
InChIKeyWEACUBBXTNHUFS-UHFFFAOYSA-N
MW712.96 g/mol
LogP6.62
Rot. Bonds10

About tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate

tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 18684345) has the molecular formula C42H64O9 and a molecular weight of 712.96 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID18684345
Molecular FormulaC42H64O9
Molecular Weight712.96 g/mol
Exact Mass712.46
IUPAC Nametert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(CC(=O)OC(C)(C)C)C1CC2CC1C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C42H64O9/c1-19-23-13-25(29(43)17-31(44)50-41(3,4)5)27(14-23)33(19)37-24-15-26(30(48-9)18-32(45)51-42(6,7)8)28(16-24)38(37)36-22-11-10-21(12-22)35(36)34-20(2)39(46)49-40(34)47/h19-30,33-38,43H,10-18H2,1-9H3
InChIKeyWEACUBBXTNHUFS-UHFFFAOYSA-N
XLogP6.62
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.96
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate (CID 18684345) is tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate is COC(CC(=O)OC(C)(C)C)C1CC2CC1C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is WEACUBBXTNHUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O9/c1-19-23-13-25(29(43)17-31(44)50-41(3,4)5)27(14-23)33(19)37-24-15-26(30(48-9)18-32(45)51-42(6,7)8)28(16-24)38(37)36-22-11-10-21(12-22)35(36)34-20(2)39(46)49-40(34)47/h19-30,33-38,43H,10-18H2,1-9H3.
What are the key properties of tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate?
tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 712.96 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[6-[5-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 18684345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).