(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate

C33H46O7 — CID 20625869

IUPAC(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C33H46O7/c1-17-20-7-8-21(14-20)27(17)28-25(29(35)39-30(28)36)16-32(2)15-24(38-31(32)37)5-4-6-26(34)40-33(3)22-10-18-9-19(12-22)13-23(33)11-18/h17-25,27-28H,4-16H2,1-3H3
InChIKeySXZATYHUHIQENU-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.62
Rot. Bonds8

About (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate

(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate (PubChem CID 20625869) has the molecular formula C33H46O7 and a molecular weight of 554.72 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate
PubChem CID20625869
Molecular FormulaC33H46O7
Molecular Weight554.72 g/mol
Exact Mass554.32
IUPAC Name(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C33H46O7/c1-17-20-7-8-21(14-20)27(17)28-25(29(35)39-30(28)36)16-32(2)15-24(38-31(32)37)5-4-6-26(34)40-33(3)22-10-18-9-19(12-22)13-23(33)11-18/h17-25,27-28H,4-16H2,1-3H3
InChIKeySXZATYHUHIQENU-UHFFFAOYSA-N
XLogP5.62
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.62
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-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate (CID 20625869) is (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate is CC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O.
What is the InChIKey of (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate?
The InChIKey is SXZATYHUHIQENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O7/c1-17-20-7-8-21(14-20)27(17)28-25(29(35)39-30(28)36)16-32(2)15-24(38-31(32)37)5-4-6-26(34)40-33(3)22-10-18-9-19(12-22)13-23(33)11-18/h17-25,27-28H,4-16H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate?
(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate has a molecular weight of 554.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate is sourced from PubChem (CID 20625869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).