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

C30H40O7 — CID 23531139

IUPAC(2-methyl-2-adamantyl) 2-methyl-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(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H40O7/c1-13-19-10-20(22-12-35-26(32)23(19)22)21(13)11-29(3,24-14(2)25(31)36-27(24)33)28(34)37-30(4)17-6-15-5-16(8-17)9-18(30)7-15/h13-24H,5-12H2,1-4H3
InChIKeyKIOGTXBKIIWJJC-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.17
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-methyl-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-methyl-2-adamantyl) 2-methyl-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 23531139) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methyl-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 Name(2-methyl-2-adamantyl) 2-methyl-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 CID23531139
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name(2-methyl-2-adamantyl) 2-methyl-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(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H40O7/c1-13-19-10-20(22-12-35-26(32)23(19)22)21(13)11-29(3,24-14(2)25(31)36-27(24)33)28(34)37-30(4)17-6-15-5-16(8-17)9-18(30)7-15/h13-24H,5-12H2,1-4H3
InChIKeyKIOGTXBKIIWJJC-UHFFFAOYSA-N
XLogP4.17
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.17
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-methyl-2-adamantyl) 2-methyl-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-methyl-2-adamantyl) 2-methyl-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 23531139) is (2-methyl-2-adamantyl) 2-methyl-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-methyl-2-adamantyl) 2-methyl-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-methyl-2-adamantyl) 2-methyl-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(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-methyl-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 KIOGTXBKIIWJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O7/c1-13-19-10-20(22-12-35-26(32)23(19)22)21(13)11-29(3,24-14(2)25(31)36-27(24)33)28(34)37-30(4)17-6-15-5-16(8-17)9-18(30)7-15/h13-24H,5-12H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methyl-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-methyl-2-adamantyl) 2-methyl-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 512.64 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-methyl-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 23531139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).