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

C32H46O7 — CID 20754257

IUPAC(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1OCCCOC1C1C2CCC(C2)C1C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H46O7/c1-16-27(37-9-5-8-36-16)24-20-7-6-19(15-20)23(24)25-26(29(34)38-28(25)33)31(2,3)30(35)39-32(4)21-11-17-10-18(13-21)14-22(32)12-17/h16-27H,5-15H2,1-4H3
InChIKeyUSXXRVXBNQTDGF-UHFFFAOYSA-N
MW542.71 g/mol
LogP4.94
Rot. Bonds5

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

(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 20754257) has the molecular formula C32H46O7 and a molecular weight of 542.71 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-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-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
PubChem CID20754257
Molecular FormulaC32H46O7
Molecular Weight542.71 g/mol
Exact Mass542.32
IUPAC Name(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1OCCCOC1C1C2CCC(C2)C1C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H46O7/c1-16-27(37-9-5-8-36-16)24-20-7-6-19(15-20)23(24)25-26(29(34)38-28(25)33)31(2,3)30(35)39-32(4)21-11-17-10-18(13-21)14-22(32)12-17/h16-27H,5-15H2,1-4H3
InChIKeyUSXXRVXBNQTDGF-UHFFFAOYSA-N
XLogP4.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-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-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate (CID 20754257) is (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-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-(3-methyl-1,4-dioxepan-2-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-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate is CC1OCCCOC1C1C2CCC(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-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is USXXRVXBNQTDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O7/c1-16-27(37-9-5-8-36-16)24-20-7-6-19(15-20)23(24)25-26(29(34)38-28(25)33)31(2,3)30(35)39-32(4)21-11-17-10-18(13-21)14-22(32)12-17/h16-27H,5-15H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate?
(2-methyl-2-adamantyl) 2-methyl-2-[4-[3-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 542.71 g/mol, XLogP of 4.94, 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-[3-(3-methyl-1,4-dioxepan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 20754257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).