bis(oxan-2-yl) 5-[2-methyl-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

C48H64O13 — CID 23531133

IUPACbis(oxan-2-yl) 5-[2-methyl-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
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC4CCCCO4)(C1)CC(C(=O)OC1CCCCO1)(C3)C2
InChIInChI=1S/C48H64O13/c1-24-29-15-30(32-20-57-40(50)37(29)32)31(24)19-45(3,38-28-11-10-27(14-28)36(38)35-25(2)39(49)60-41(35)51)42(52)61-48-18-26-16-46(22-48,43(53)58-33-8-4-6-12-55-33)21-47(17-26,23-48)44(54)59-34-9-5-7-13-56-34/h24-38H,4-23H2,1-3H3
InChIKeyKKOITCXVHTZMEL-UHFFFAOYSA-N
MW849.03 g/mol
LogP6.46
Rot. Bonds10

About bis(oxan-2-yl) 5-[2-methyl-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

bis(oxan-2-yl) 5-[2-methyl-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 (PubChem CID 23531133) has the molecular formula C48H64O13 and a molecular weight of 849.03 g/mol. Its IUPAC name is bis(oxan-2-yl) 5-[2-methyl-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.

Molecular Properties

Compound Namebis(oxan-2-yl) 5-[2-methyl-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
PubChem CID23531133
Molecular FormulaC48H64O13
Molecular Weight849.03 g/mol
Exact Mass848.43
IUPAC Namebis(oxan-2-yl) 5-[2-methyl-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
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC4CCCCO4)(C1)CC(C(=O)OC1CCCCO1)(C3)C2
InChIInChI=1S/C48H64O13/c1-24-29-15-30(32-20-57-40(50)37(29)32)31(24)19-45(3,38-28-11-10-27(14-28)36(38)35-25(2)39(49)60-41(35)51)42(52)61-48-18-26-16-46(22-48,43(53)58-33-8-4-6-12-55-33)21-47(17-26,23-48)44(54)59-34-9-5-7-13-56-34/h24-38H,4-23H2,1-3H3
InChIKeyKKOITCXVHTZMEL-UHFFFAOYSA-N
XLogP6.46
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.03
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis(oxan-2-yl) 5-[2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(oxan-2-yl) 5-[2-methyl-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?
The IUPAC name of bis(oxan-2-yl) 5-[2-methyl-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 23531133) is bis(oxan-2-yl) 5-[2-methyl-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.
What is the SMILES notation for bis(oxan-2-yl) 5-[2-methyl-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?
The canonical SMILES for bis(oxan-2-yl) 5-[2-methyl-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 is CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C(=O)OC4CCCCO4)(C1)CC(C(=O)OC1CCCCO1)(C3)C2.
What is the InChIKey of bis(oxan-2-yl) 5-[2-methyl-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?
The InChIKey is KKOITCXVHTZMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O13/c1-24-29-15-30(32-20-57-40(50)37(29)32)31(24)19-45(3,38-28-11-10-27(14-28)36(38)35-25(2)39(49)60-41(35)51)42(52)61-48-18-26-16-46(22-48,43(53)58-33-8-4-6-12-55-33)21-47(17-26,23-48)44(54)59-34-9-5-7-13-56-34/h24-38H,4-23H2,1-3H3.
What are the key properties of bis(oxan-2-yl) 5-[2-methyl-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?
bis(oxan-2-yl) 5-[2-methyl-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 has a molecular weight of 849.03 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxan-2-yl) 5-[2-methyl-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 is sourced from PubChem (CID 23531133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).