1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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

C45H64O11 — CID 59055645

IUPAC1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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(CC(C)(C)C(CC(C)(C)C1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C45H64O11/c1-22-27-15-28(29-21-53-40(50)33(27)29)34(22)43(5,6)19-30(38(48)54-32-11-9-10-12-52-32)42(3,4)20-31(44(7,8)35-23(2)37(47)55-41(35)51)39(49)56-45-16-24-13-25(17-45)36(46)26(14-24)18-45/h22-35H,9-21H2,1-8H3
InChIKeyRRXVQOXMQQOSNP-UHFFFAOYSA-N
MW781.00 g/mol
LogP6.87
Rot. Bonds12

About 1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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 59055645) has the molecular formula C45H64O11 and a molecular weight of 781.00 g/mol. Its IUPAC name is 1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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 CID59055645
Molecular FormulaC45H64O11
Molecular Weight781.00 g/mol
Exact Mass780.44
IUPAC Name1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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(CC(C)(C)C(CC(C)(C)C1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C45H64O11/c1-22-27-15-28(29-21-53-40(50)33(27)29)34(22)43(5,6)19-30(38(48)54-32-11-9-10-12-52-32)42(3,4)20-31(44(7,8)35-23(2)37(47)55-41(35)51)39(49)56-45-16-24-13-25(17-45)36(46)26(14-24)18-45/h22-35H,9-21H2,1-8H3
InChIKeyRRXVQOXMQQOSNP-UHFFFAOYSA-N
XLogP6.87
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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 59055645) is 1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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(CC(C)(C)C(CC(C)(C)C1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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 RRXVQOXMQQOSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64O11/c1-22-27-15-28(29-21-53-40(50)33(27)29)34(22)43(5,6)19-30(38(48)54-32-11-9-10-12-52-32)42(3,4)20-31(44(7,8)35-23(2)37(47)55-41(35)51)39(49)56-45-16-24-13-25(17-45)36(46)26(14-24)18-45/h22-35H,9-21H2,1-8H3.
What are the key properties of 1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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 781.00 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxan-2-yl) 6-O-(4-oxo-1-adamantyl) 3,3-dimethyl-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 59055645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).