5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C38H60O7 — CID 20702816

IUPAC5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OCCO
InChIInChI=1S/C38H60O7/c1-8-35(4,32(41)43-16-15-39)22-36(5,33(42)45-38(7)20-24-18-30(38)28-14-10-12-26(24)28)21-34(2,3)31(40)44-37(6)19-23-17-29(37)27-13-9-11-25(23)27/h23-30,39H,8-22H2,1-7H3
InChIKeyBQUKKXSIBKEWBM-UHFFFAOYSA-N
MW628.89 g/mol
LogP7.27
Rot. Bonds12

About 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20702816) has the molecular formula C38H60O7 and a molecular weight of 628.89 g/mol. Its IUPAC name is 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID20702816
Molecular FormulaC38H60O7
Molecular Weight628.89 g/mol
Exact Mass628.43
IUPAC Name5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OCCO
InChIInChI=1S/C38H60O7/c1-8-35(4,32(41)43-16-15-39)22-36(5,33(42)45-38(7)20-24-18-30(38)28-14-10-12-26(24)28)21-34(2,3)31(40)44-37(6)19-23-17-29(37)27-13-9-11-25(23)27/h23-30,39H,8-22H2,1-7H3
InChIKeyBQUKKXSIBKEWBM-UHFFFAOYSA-N
XLogP7.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 18730256
2-Ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid
CID 20632539
2-Ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid
CID 20632541
2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate
CID 20671168
3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20676847
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 20688295
2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate
CID 20702815
1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20736150
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20754305
3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate
CID 20754317
1-O-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate
CID 21335950
1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 22889394

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20702816) is 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OCCO.
What is the InChIKey of 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is BQUKKXSIBKEWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O7/c1-8-35(4,32(41)43-16-15-39)22-36(5,33(42)45-38(7)20-24-18-30(38)28-14-10-12-26(24)28)21-34(2,3)31(40)44-37(6)19-23-17-29(37)27-13-9-11-25(23)27/h23-30,39H,8-22H2,1-7H3.
What are the key properties of 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 628.89 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-hydroxyethyl) 1-O,3-O-bis(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20702816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).