1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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

C49H64O13 — CID 23531165

IUPAC1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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
SMILESCC1C(=O)OC(=O)C1C(C)(CC(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C49H64O13/c1-24-31-12-32(34-21-58-40(52)36(31)34)33(24)20-45(3,42(54)61-49-16-27-9-28(17-49)14-47(13-27,23-49)44(56)59-35-7-5-6-8-57-35)22-46(4,37-25(2)39(51)60-41(37)53)43(55)62-48-15-26-10-29(18-48)38(50)30(11-26)19-48/h24-37H,5-23H2,1-4H3
InChIKeySABIMFURFZQBBW-UHFFFAOYSA-N
MW861.04 g/mol
LogP6.45
Rot. Bonds11

About 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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

1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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 (PubChem CID 23531165) has the molecular formula C49H64O13 and a molecular weight of 861.04 g/mol. Its IUPAC name is 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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.

Molecular Properties

Compound Name1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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
PubChem CID23531165
Molecular FormulaC49H64O13
Molecular Weight861.04 g/mol
Exact Mass860.43
IUPAC Name1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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
SMILESCC1C(=O)OC(=O)C1C(C)(CC(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C49H64O13/c1-24-31-12-32(34-21-58-40(52)36(31)34)33(24)20-45(3,42(54)61-49-16-27-9-28(17-49)14-47(13-27,23-49)44(56)59-35-7-5-6-8-57-35)22-46(4,37-25(2)39(51)60-41(37)53)43(55)62-48-15-26-10-29(18-48)38(50)30(11-26)19-48/h24-37H,5-23H2,1-4H3
InChIKeySABIMFURFZQBBW-UHFFFAOYSA-N
XLogP6.45
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.04
LogP ≤ 56.45
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 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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?
The IUPAC name of 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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 23531165) is 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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.
What is the SMILES notation for 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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?
The canonical SMILES for 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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 is CC1C(=O)OC(=O)C1C(C)(CC(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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?
The InChIKey is SABIMFURFZQBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64O13/c1-24-31-12-32(34-21-58-40(52)36(31)34)33(24)20-45(3,42(54)61-49-16-27-9-28(17-49)14-47(13-27,23-49)44(56)59-35-7-5-6-8-57-35)22-46(4,37-25(2)39(51)60-41(37)53)43(55)62-48-15-26-10-29(18-48)38(50)30(11-26)19-48/h24-37H,5-23H2,1-4H3.
What are the key properties of 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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?
1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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 has a molecular weight of 861.04 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 5-O-(4-oxo-1-adamantyl) 2,4-dimethyl-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 is sourced from PubChem (CID 23531165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).