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

C45H75NO9 — CID 167242255

IUPAC1-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
SMILESCCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)COC(=O)CC1(C)CC2CC(C)CC(C2)C1
InChIInChI=1S/C45H75NO9/c1-5-46(6-2)15-11-16-52-43(50)55-32-39(31-54-42(49)29-44(4)24-34-18-33(3)19-35(20-34)25-44)30-53-41(48)13-10-8-7-9-12-40(47)51-17-14-45-26-36-21-37(27-45)23-38(22-36)28-45/h33-39H,5-32H2,1-4H3
InChIKeyYQSAWICXQKZFRV-UHFFFAOYSA-N
MW774.09 g/mol
LogP9.31
Rot. Bonds24

About 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

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 (PubChem CID 167242255) has the molecular formula C45H75NO9 and a molecular weight of 774.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167242255
Molecular FormulaC45H75NO9
Molecular Weight774.09 g/mol
Exact Mass773.54
IUPAC Name1-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
SMILESCCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)COC(=O)CC1(C)CC2CC(C)CC(C2)C1
InChIInChI=1S/C45H75NO9/c1-5-46(6-2)15-11-16-52-43(50)55-32-39(31-54-42(49)29-44(4)24-34-18-33(3)19-35(20-34)25-44)30-53-41(48)13-10-8-7-9-12-40(47)51-17-14-45-26-36-21-37(27-45)23-38(22-36)28-45/h33-39H,5-32H2,1-4H3
InChIKeyYQSAWICXQKZFRV-UHFFFAOYSA-N
XLogP9.31
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.09
LogP ≤ 59.31
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

8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
CID 167242254
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-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
CID 155324051
8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate
CID 162764422
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
[2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 159292861
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane
CID 23620960
3-(diethylamino)propyl octadecanoate
CID 139896219
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
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCCOC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)COC(=O)CC1(C)CC2CC(C)CC(C2)C1.
What is the InChIKey of 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?
The InChIKey is YQSAWICXQKZFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75NO9/c1-5-46(6-2)15-11-16-52-43(50)55-32-39(31-54-42(49)29-44(4)24-34-18-33(3)19-35(20-34)25-44)30-53-41(48)13-10-8-7-9-12-40(47)51-17-14-45-26-36-21-37(27-45)23-38(22-36)28-45/h33-39H,5-32H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 774.09 g/mol, XLogP of 9.31, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167242255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).