8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate

C44H71NO9 — CID 167242254

IUPAC8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
SMILESCCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)COC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C44H71NO9/c1-3-45(4-2)13-9-14-51-42(49)54-31-38(30-53-41(48)28-44-25-35-19-36(26-44)21-37(20-35)27-44)29-52-40(47)11-8-6-5-7-10-39(46)50-15-12-43-22-32-16-33(23-43)18-34(17-32)24-43/h32-38H,3-31H2,1-2H3
InChIKeyIWMZJCBSSIMKRZ-UHFFFAOYSA-N
MW758.05 g/mol
LogP8.67
Rot. Bonds24

About 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate

8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate (PubChem CID 167242254) has the molecular formula C44H71NO9 and a molecular weight of 758.05 g/mol. Its IUPAC name is 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate.

Molecular Properties

Compound Name8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
PubChem CID167242254
Molecular FormulaC44H71NO9
Molecular Weight758.05 g/mol
Exact Mass757.51
IUPAC Name8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
SMILESCCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)COC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C44H71NO9/c1-3-45(4-2)13-9-14-51-42(49)54-31-38(30-53-41(48)28-44-25-35-19-36(26-44)21-37(20-35)27-44)29-52-40(47)11-8-6-5-7-10-39(46)50-15-12-43-22-32-16-33(23-43)18-34(17-32)24-43/h32-38H,3-31H2,1-2H3
InChIKeyIWMZJCBSSIMKRZ-UHFFFAOYSA-N
XLogP8.67
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.05
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-(1-adamantyl)ethyl] 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]oxypropyl] octanedioate
CID 167242255
6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate
CID 167242259
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
CID 155324051
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate
CID 162764422
2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane
CID 23620960
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 176584161
5-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-[2-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)acetyl]oxypropyl] 1-O-octyl pentanedioate
CID 168955577
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
3-(diethylamino)propyl octadecanoate
CID 139896219
[2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate
CID 174010771

Frequently Asked Questions

What is the IUPAC name of 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate?
The IUPAC name of 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate (CID 167242254) is 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate.
What is the SMILES notation for 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate?
The canonical SMILES for 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate is CCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)COC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate?
The InChIKey is IWMZJCBSSIMKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71NO9/c1-3-45(4-2)13-9-14-51-42(49)54-31-38(30-53-41(48)28-44-25-35-19-36(26-44)21-37(20-35)27-44)29-52-40(47)11-8-6-5-7-10-39(46)50-15-12-43-22-32-16-33(23-43)18-34(17-32)24-43/h32-38H,3-31H2,1-2H3.
What are the key properties of 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate?
8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate has a molecular weight of 758.05 g/mol, XLogP of 8.67, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate is sourced from PubChem (CID 167242254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).