tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate

C32H48O7 — CID 20754270

IUPACtert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OCCCC1(O)C2CC3CC(C2)CC1C3)C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C32H48O7/c1-16-23-14-20(15-24(23)28(33)39-31(3,4)5)25(16)27-26(29(34)38-30(27)35)17(2)37-8-6-7-32(36)21-10-18-9-19(12-21)13-22(32)11-18/h16-27,36H,6-15H2,1-5H3
InChIKeyNUNQNPOTTBFOHD-UHFFFAOYSA-N
MW544.73 g/mol
LogP4.92
Rot. Bonds8

About tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20754270) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20754270
Molecular FormulaC32H48O7
Molecular Weight544.73 g/mol
Exact Mass544.34
IUPAC Nametert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OCCCC1(O)C2CC3CC(C2)CC1C3)C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C32H48O7/c1-16-23-14-20(15-24(23)28(33)39-31(3,4)5)25(16)27-26(29(34)38-30(27)35)17(2)37-8-6-7-32(36)21-10-18-9-19(12-21)13-22(32)11-18/h16-27,36H,6-15H2,1-5H3
InChIKeyNUNQNPOTTBFOHD-UHFFFAOYSA-N
XLogP4.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89667503
CID 89667503
CID 89667504
CID 89667504
CID 18336214
CID 18336214
CID 18336215
CID 18336215
CID 18336232
CID 18336232
CID 18718369
CID 18718369
CID 18718371
CID 18718371
CID 18718375
CID 18718375
CID 18718376
CID 18718376
CID 18718380
CID 18718380
CID 18718381
CID 18718381
CID 20587138
CID 20587138

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 20754270) is tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate is CC(OCCCC1(O)C2CC3CC(C2)CC1C3)C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NUNQNPOTTBFOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O7/c1-16-23-14-20(15-24(23)28(33)39-31(3,4)5)25(16)27-26(29(34)38-30(27)35)17(2)37-8-6-7-32(36)21-10-18-9-19(12-21)13-22(32)11-18/h16-27,36H,6-15H2,1-5H3.
What are the key properties of tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 544.73 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20754270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).