1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate

C58H82O13 — CID 59055646

IUPAC1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate
SMILESCC1C(=O)OC(=O)C1C(C)(C)C(C)(CC(C)(C)C(C)(CC(C)(C)C1C(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/C58H82O13/c1-30-37-18-38(39-26-67-46(61)41(37)39)42(30)51(3,4)27-54(9,48(63)71-58-22-33-15-34(23-58)20-56(19-33,29-58)50(65)68-40-13-11-12-14-66-40)52(5,6)28-55(10,53(7,8)43-31(2)45(60)69-47(43)62)49(64)70-57-21-32-16-35(24-57)44(59)36(17-32)25-57/h30-43H,11-29H2,1-10H3
InChIKeyXQHSATCVNXCIPY-UHFFFAOYSA-N
MW987.28 g/mol
LogP9.53
Rot. Bonds14

About 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate

1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate (PubChem CID 59055646) has the molecular formula C58H82O13 and a molecular weight of 987.28 g/mol. Its IUPAC name is 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate.

Molecular Properties

Compound Name1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate
PubChem CID59055646
Molecular FormulaC58H82O13
Molecular Weight987.28 g/mol
Exact Mass986.58
IUPAC Name1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate
SMILESCC1C(=O)OC(=O)C1C(C)(C)C(C)(CC(C)(C)C(C)(CC(C)(C)C1C(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/C58H82O13/c1-30-37-18-38(39-26-67-46(61)41(37)39)42(30)51(3,4)27-54(9,48(63)71-58-22-33-15-34(23-58)20-56(19-33,29-58)50(65)68-40-13-11-12-14-66-40)52(5,6)28-55(10,53(7,8)43-31(2)45(60)69-47(43)62)49(64)70-57-21-32-16-35(24-57)44(59)36(17-32)25-57/h30-43H,11-29H2,1-10H3
InChIKeyXQHSATCVNXCIPY-UHFFFAOYSA-N
XLogP9.53
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.28
LogP ≤ 59.53
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] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate?
The IUPAC name of 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate (CID 59055646) is 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate.
What is the SMILES notation for 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate?
The canonical SMILES for 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate is CC1C(=O)OC(=O)C1C(C)(C)C(C)(CC(C)(C)C(C)(CC(C)(C)C1C(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] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate?
The InChIKey is XQHSATCVNXCIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H82O13/c1-30-37-18-38(39-26-67-46(61)41(37)39)42(30)51(3,4)27-54(9,48(63)71-58-22-33-15-34(23-58)20-56(19-33,29-58)50(65)68-40-13-11-12-14-66-40)52(5,6)28-55(10,53(7,8)43-31(2)45(60)69-47(43)62)49(64)70-57-21-32-16-35(24-57)44(59)36(17-32)25-57/h30-43H,11-29H2,1-10H3.
What are the key properties of 1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate?
1-O-[3-(oxan-2-yloxycarbonyl)-1-adamantyl] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate has a molecular weight of 987.28 g/mol, XLogP of 9.53, 14 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] 6-O-(4-oxo-1-adamantyl) 2,3,3,5-tetramethyl-5-[2-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-2-[2-methyl-2-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propyl]hexanedioate is sourced from PubChem (CID 59055646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).