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

C31H42O7 — CID 23531129

IUPAC2-(1-adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCC1C(=O)OC(=O)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H42O7/c1-14-19(21-9-20(14)25-23(21)13-36-28(25)34)8-22(24-15(2)26(32)37-29(24)35)27(33)38-30(3,4)31-10-16-5-17(11-31)7-18(6-16)12-31/h14-25H,5-13H2,1-4H3
InChIKeyJSUUNVXMOGQJQI-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.56
Rot. Bonds6

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

2-(1-adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 23531129) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-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-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID23531129
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name2-(1-adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCC1C(=O)OC(=O)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H42O7/c1-14-19(21-9-20(14)25-23(21)13-36-28(25)34)8-22(24-15(2)26(32)37-29(24)35)27(33)38-30(3,4)31-10-16-5-17(11-31)7-18(6-16)12-31/h14-25H,5-13H2,1-4H3
InChIKeyJSUUNVXMOGQJQI-UHFFFAOYSA-N
XLogP4.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-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-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 23531129) is 2-(1-adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-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-(4-methyl-2,5-dioxooxolan-3-yl)-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-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CC1C(=O)OC(=O)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-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is JSUUNVXMOGQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O7/c1-14-19(21-9-20(14)25-23(21)13-36-28(25)34)8-22(24-15(2)26(32)37-29(24)35)27(33)38-30(3,4)31-10-16-5-17(11-31)7-18(6-16)12-31/h14-25H,5-13H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
2-(1-adamantyl)propan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 526.67 g/mol, XLogP of 4.56, 6 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-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 23531129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).