(2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate

C41H60O6 — CID 20754303

IUPAC(2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
SMILESCC1C2CC(C1C1C3CCC(C3)C1CC1C(=O)OC(=O)C1CC(C)(C)C(=O)OC1(C)C3CC4CC(C3)CC1C4)C1C2CCCC1(C)O
InChIInChI=1S/C41H60O6/c1-20-28-17-31(35-27(28)7-6-10-40(35,4)45)33(20)34-24-9-8-23(16-24)29(34)18-30-32(37(43)46-36(30)42)19-39(2,3)38(44)47-41(5)25-12-21-11-22(14-25)15-26(41)13-21/h20-35,45H,6-19H2,1-5H3
InChIKeyFIFXIYWBDJAPCE-UHFFFAOYSA-N
MW648.93 g/mol
LogP7.60
Rot. Bonds7

About (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate

(2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate (PubChem CID 20754303) has the molecular formula C41H60O6 and a molecular weight of 648.93 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
PubChem CID20754303
Molecular FormulaC41H60O6
Molecular Weight648.93 g/mol
Exact Mass648.44
IUPAC Name(2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
SMILESCC1C2CC(C1C1C3CCC(C3)C1CC1C(=O)OC(=O)C1CC(C)(C)C(=O)OC1(C)C3CC4CC(C3)CC1C4)C1C2CCCC1(C)O
InChIInChI=1S/C41H60O6/c1-20-28-17-31(35-27(28)7-6-10-40(35,4)45)33(20)34-24-9-8-23(16-24)29(34)18-30-32(37(43)46-36(30)42)19-39(2,3)38(44)47-41(5)25-12-21-11-22(14-25)15-26(41)13-21/h20-35,45H,6-19H2,1-5H3
InChIKeyFIFXIYWBDJAPCE-UHFFFAOYSA-N
XLogP7.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate (CID 20754303) is (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate is CC1C2CC(C1C1C3CCC(C3)C1CC1C(=O)OC(=O)C1CC(C)(C)C(=O)OC1(C)C3CC4CC(C3)CC1C4)C1C2CCCC1(C)O.
What is the InChIKey of (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?
The InChIKey is FIFXIYWBDJAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O6/c1-20-28-17-31(35-27(28)7-6-10-40(35,4)45)33(20)34-24-9-8-23(16-24)29(34)18-30-32(37(43)46-36(30)42)19-39(2,3)38(44)47-41(5)25-12-21-11-22(14-25)15-26(41)13-21/h20-35,45H,6-19H2,1-5H3.
What are the key properties of (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?
(2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate has a molecular weight of 648.93 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 3-[4-[[3-(6-hydroxy-6,10-dimethyl-9-tricyclo[6.2.1.02,7]undecanyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 20754303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).