(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate

C30H40O8 — CID 20754258

IUPAC(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1OC(=O)OC1C1C2CCC(C2)C1C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H40O8/c1-13-24(36-28(34)35-13)21-17-6-5-16(12-17)20(21)22-23(26(32)37-25(22)31)29(2,3)27(33)38-30(4)18-8-14-7-15(10-18)11-19(30)9-14/h13-24H,5-12H2,1-4H3
InChIKeyPGTMCWATAAKANK-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.67
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate

(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 20754258) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
PubChem CID20754258
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1OC(=O)OC1C1C2CCC(C2)C1C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H40O8/c1-13-24(36-28(34)35-13)21-17-6-5-16(12-17)20(21)22-23(26(32)37-25(22)31)29(2,3)27(33)38-30(4)18-8-14-7-15(10-18)11-19(30)9-14/h13-24H,5-12H2,1-4H3
InChIKeyPGTMCWATAAKANK-UHFFFAOYSA-N
XLogP4.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate (CID 20754258) is (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate is CC1OC(=O)OC1C1C2CCC(C2)C1C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is PGTMCWATAAKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8/c1-13-24(36-28(34)35-13)21-17-6-5-16(12-17)20(21)22-23(26(32)37-25(22)31)29(2,3)27(33)38-30(4)18-8-14-7-15(10-18)11-19(30)9-14/h13-24H,5-12H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate?
(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 528.64 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(5-methyl-2-oxo-1,3-dioxolan-4-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 20754258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).