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

C23H30O8 — CID 23531128

IUPACoxan-2-yl 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(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1
InChIInChI=1S/C23H30O8/c1-10-12(14-8-13(10)19-16(14)9-29-22(19)26)7-15(18-11(2)20(24)31-23(18)27)21(25)30-17-5-3-4-6-28-17/h10-19H,3-9H2,1-2H3
InChIKeyRKYJTMPNQWZWTB-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.09
Rot. Bonds5

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

oxan-2-yl 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 23531128) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is oxan-2-yl 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 Nameoxan-2-yl 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 CID23531128
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Nameoxan-2-yl 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(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1
InChIInChI=1S/C23H30O8/c1-10-12(14-8-13(10)19-16(14)9-29-22(19)26)7-15(18-11(2)20(24)31-23(18)27)21(25)30-17-5-3-4-6-28-17/h10-19H,3-9H2,1-2H3
InChIKeyRKYJTMPNQWZWTB-UHFFFAOYSA-N
XLogP2.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.09
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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Related Compounds

Bis(oxan-2-yl) 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20622004
Bis(methoxymethyl) 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675726
Methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20695919
5-[1-[2-(1,3-Dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 22898128
5-[1-[2-(1,3-Dioxolan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 22898129
Oxan-2-yl 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)propanoate
CID 23531122
Tert-butyl 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 23531130
1-O-(oxan-2-yl) 5-O-(4-oxo-1-adamantyl) 4-(4-methyl-2,5-dioxooxolan-3-yl)-2-[(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl]pentanedioate
CID 23531152
Bis(methoxymethyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 57783371
Methoxymethyl 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 57783418
2-O,5-O-bis(methoxymethyl) 3-O,6-O-dimethyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 57944199
Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 89639156

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 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 oxan-2-yl 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 23531128) is oxan-2-yl 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 oxan-2-yl 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 oxan-2-yl 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(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 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 RKYJTMPNQWZWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O8/c1-10-12(14-8-13(10)19-16(14)9-29-22(19)26)7-15(18-11(2)20(24)31-23(18)27)21(25)30-17-5-3-4-6-28-17/h10-19H,3-9H2,1-2H3.
What are the key properties of oxan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
oxan-2-yl 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 434.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 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 23531128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).