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

C36H46O11 — CID 23531152

IUPAC1-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
SMILESCC1C(=O)OC(=O)C1C(CC(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C36H46O11/c1-16-22(24-11-23(16)29-26(24)15-44-34(29)41)9-19(32(39)45-27-5-3-4-6-43-27)10-25(28-17(2)31(38)46-35(28)42)33(40)47-36-12-18-7-20(13-36)30(37)21(8-18)14-36/h16-29H,3-15H2,1-2H3
InChIKeySWLREOGKPJSDRR-UHFFFAOYSA-N
MW654.75 g/mol
LogP3.79
Rot. Bonds9

About 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

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 (PubChem CID 23531152) has the molecular formula C36H46O11 and a molecular weight of 654.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID23531152
Molecular FormulaC36H46O11
Molecular Weight654.75 g/mol
Exact Mass654.30
IUPAC Name1-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
SMILESCC1C(=O)OC(=O)C1C(CC(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC1CCCCO1)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C36H46O11/c1-16-22(24-11-23(16)29-26(24)15-44-34(29)41)9-19(32(39)45-27-5-3-4-6-43-27)10-25(28-17(2)31(38)46-35(28)42)33(40)47-36-12-18-7-20(13-36)30(37)21(8-18)14-36/h16-29H,3-15H2,1-2H3
InChIKeySWLREOGKPJSDRR-UHFFFAOYSA-N
XLogP3.79
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 53.79
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) 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)OC(=O)C1C(CC(CC1C(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) 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?
The InChIKey is SWLREOGKPJSDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O11/c1-16-22(24-11-23(16)29-26(24)15-44-34(29)41)9-19(32(39)45-27-5-3-4-6-43-27)10-25(28-17(2)31(38)46-35(28)42)33(40)47-36-12-18-7-20(13-36)30(37)21(8-18)14-36/h16-29H,3-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 654.75 g/mol, XLogP of 3.79, 9 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) 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 is sourced from PubChem (CID 23531152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).