2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C38H52O7 — CID 23531123

IUPAC2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H52O7/c1-17-24(26-12-25(17)32-28(26)16-43-35(32)41)11-27(30-22-5-6-23(10-22)31(30)29-18(2)33(39)44-36(29)42)34(40)45-37(3,4)38-13-19-7-20(14-38)9-21(8-19)15-38/h17-32H,5-16H2,1-4H3
InChIKeyGQZGXEDRPMPKLF-UHFFFAOYSA-N
MW620.83 g/mol
LogP6.22
Rot. Bonds7

About 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 23531123) has the molecular formula C38H52O7 and a molecular weight of 620.83 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID23531123
Molecular FormulaC38H52O7
Molecular Weight620.83 g/mol
Exact Mass620.37
IUPAC Name2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H52O7/c1-17-24(26-12-25(17)32-28(26)16-43-35(32)41)11-27(30-22-5-6-23(10-22)31(30)29-18(2)33(39)44-36(29)42)34(40)45-37(3,4)38-13-19-7-20(14-38)9-21(8-19)15-38/h17-32H,5-16H2,1-4H3
InChIKeyGQZGXEDRPMPKLF-UHFFFAOYSA-N
XLogP6.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 23531123) is 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is GQZGXEDRPMPKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O7/c1-17-24(26-12-25(17)32-28(26)16-43-35(32)41)11-27(30-22-5-6-23(10-22)31(30)29-18(2)33(39)44-36(29)42)34(40)45-37(3,4)38-13-19-7-20(14-38)9-21(8-19)15-38/h17-32H,5-16H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 620.83 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 23531123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).