1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate

C31H49NO11S — CID 22895702

IUPAC1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)NS(C)(=O)=O)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C31H49NO11S/c1-8-26(4,23(35)43-31-13-20-11-29(37,18-31)17-30(38,12-20)19-31)16-27(5,15-25(2,3)22(34)32-44(7,39)40)24(36)42-28(6)9-10-41-21(33)14-28/h20,37-38H,8-19H2,1-7H3,(H,32,34)
InChIKeyKVLIACONPBICTF-UHFFFAOYSA-N
MW643.80 g/mol
LogP2.67
Rot. Bonds11

About 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate

1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate (PubChem CID 22895702) has the molecular formula C31H49NO11S and a molecular weight of 643.80 g/mol. Its IUPAC name is 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate
PubChem CID22895702
Molecular FormulaC31H49NO11S
Molecular Weight643.80 g/mol
Exact Mass643.30
IUPAC Name1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)NS(C)(=O)=O)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C31H49NO11S/c1-8-26(4,23(35)43-31-13-20-11-29(37,18-31)17-30(38,12-20)19-31)16-27(5,15-25(2,3)22(34)32-44(7,39)40)24(36)42-28(6)9-10-41-21(33)14-28/h20,37-38H,8-19H2,1-7H3,(H,32,34)
InChIKeyKVLIACONPBICTF-UHFFFAOYSA-N
XLogP2.67
TPSA182.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate with MolForge

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Related Compounds

1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
CID 21136848
2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid
CID 59049045
bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158165158
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 157317864
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099
5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675711
3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59950350
3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622060
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 22964829
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 159164780

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate?
The IUPAC name of 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate (CID 22895702) is 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate?
The canonical SMILES for 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate is CCC(C)(CC(C)(CC(C)(C)C(=O)NS(C)(=O)=O)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate?
The InChIKey is KVLIACONPBICTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO11S/c1-8-26(4,23(35)43-31-13-20-11-29(37,18-31)17-30(38,12-20)19-31)16-27(5,15-25(2,3)22(34)32-44(7,39)40)24(36)42-28(6)9-10-41-21(33)14-28/h20,37-38H,8-19H2,1-7H3,(H,32,34).
What are the key properties of 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate?
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate has a molecular weight of 643.80 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate is sourced from PubChem (CID 22895702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).