oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate

C35H46O10 — CID 23531137

IUPACoxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate
SMILESCC1C(=O)OC(=O)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2
InChIInChI=1S/C35H46O10/c1-17-21-9-22(24-15-42-29(37)26(21)24)23(17)14-33(3,27-18(2)28(36)44-30(27)38)31(39)45-35-12-19-8-20(13-35)11-34(10-19,16-35)32(40)43-25-6-4-5-7-41-25/h17-27H,4-16H2,1-3H3
InChIKeyPNPGOYFPRLEDDK-UHFFFAOYSA-N
MW626.74 g/mol
LogP4.36
Rot. Bonds7

About oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate

oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate (PubChem CID 23531137) has the molecular formula C35H46O10 and a molecular weight of 626.74 g/mol. Its IUPAC name is oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate
PubChem CID23531137
Molecular FormulaC35H46O10
Molecular Weight626.74 g/mol
Exact Mass626.31
IUPAC Nameoxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate
SMILESCC1C(=O)OC(=O)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2
InChIInChI=1S/C35H46O10/c1-17-21-9-22(24-15-42-29(37)26(21)24)23(17)14-33(3,27-18(2)28(36)44-30(27)38)31(39)45-35-12-19-8-20(13-35)11-34(10-19,16-35)32(40)43-25-6-4-5-7-41-25/h17-27H,4-16H2,1-3H3
InChIKeyPNPGOYFPRLEDDK-UHFFFAOYSA-N
XLogP4.36
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.74
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate with MolForge

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Related Compounds

3-[5-[1,1,1,2,2,4,4,5,5,5-Decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione
CID 23405442
(2-Methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20611896
(2-Methyl-2-adamantyl) 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20611897
(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
2-Adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 21049766
Methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate
CID 22982302
Tert-butyl 6-[3-[(3-hydroxy-1-adamantyl)oxy]-2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 23531118
Tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 23531119
Tert-butyl 3-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
CID 23531120
Ditert-butyl 5-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
CID 23531121
Tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
CID 23531126
Ditert-butyl 5-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
CID 23531127

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate?
The IUPAC name of oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate (CID 23531137) is oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate.
What is the SMILES notation for oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate?
The canonical SMILES for oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate is CC1C(=O)OC(=O)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2.
What is the InChIKey of oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate?
The InChIKey is PNPGOYFPRLEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O10/c1-17-21-9-22(24-15-42-29(37)26(21)24)23(17)14-33(3,27-18(2)28(36)44-30(27)38)31(39)45-35-12-19-8-20(13-35)11-34(10-19,16-35)32(40)43-25-6-4-5-7-41-25/h17-27H,4-16H2,1-3H3.
What are the key properties of oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate?
oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate has a molecular weight of 626.74 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 3-[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)propanoyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 23531137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).