tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate

C41H56O10 — CID 23531118

IUPACtert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C(C)(CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C41H56O10/c1-18-23-10-25(28-16-48-35(44)31(23)28)29(18)30-22-8-24(26(9-22)34(43)50-38(3,4)5)27(30)15-39(6,32-19(2)33(42)49-36(32)45)37(46)51-41-13-20-7-21(14-41)12-40(47,11-20)17-41/h18-32,47H,7-17H2,1-6H3
InChIKeyDXIBOBMRUPCNKV-UHFFFAOYSA-N
MW708.89 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23531118) has the molecular formula C41H56O10 and a molecular weight of 708.89 g/mol. Its IUPAC name is tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23531118
Molecular FormulaC41H56O10
Molecular Weight708.89 g/mol
Exact Mass708.39
IUPAC Nametert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C(C)(CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C41H56O10/c1-18-23-10-25(28-16-48-35(44)31(23)28)29(18)30-22-8-24(26(9-22)34(43)50-38(3,4)5)27(30)15-39(6,32-19(2)33(42)49-36(32)45)37(46)51-41-13-20-7-21(14-41)12-40(47,11-20)17-41/h18-32,47H,7-17H2,1-6H3
InChIKeyDXIBOBMRUPCNKV-UHFFFAOYSA-N
XLogP5.27
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 23531118) is tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C(C)(CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DXIBOBMRUPCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O10/c1-18-23-10-25(28-16-48-35(44)31(23)28)29(18)30-22-8-24(26(9-22)34(43)50-38(3,4)5)27(30)15-39(6,32-19(2)33(42)49-36(32)45)37(46)51-41-13-20-7-21(14-41)12-40(47,11-20)17-41/h18-32,47H,7-17H2,1-6H3.
What are the key properties of tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 708.89 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23531118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).