2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C29H40F2O12S — CID 88946587

IUPAC2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)C1(OC(=O)COC23CC4(O)CC(O)(C2)CC(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H40F2O12S/c1-16(2)28(19-4-17-3-18(6-19)7-20(28)5-17)43-22(33)9-41-26-11-24(35)10-25(36,12-26)14-27(13-24,15-26)42-21(32)8-40-23(34)29(30,31)44(37,38)39/h16-20,35-36H,3-15H2,1-2H3,(H,37,38,39)
InChIKeyDPWWQTIOKONPPK-UHFFFAOYSA-N
MW650.69 g/mol
LogP2.29
Rot. Bonds10

About 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88946587) has the molecular formula C29H40F2O12S and a molecular weight of 650.69 g/mol. Its IUPAC name is 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88946587
Molecular FormulaC29H40F2O12S
Molecular Weight650.69 g/mol
Exact Mass650.22
IUPAC Name2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)C1(OC(=O)COC23CC4(O)CC(O)(C2)CC(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H40F2O12S/c1-16(2)28(19-4-17-3-18(6-19)7-20(28)5-17)43-22(33)9-41-26-11-24(35)10-25(36,12-26)14-27(13-24,15-26)42-21(32)8-40-23(34)29(30,31)44(37,38)39/h16-20,35-36H,3-15H2,1-2H3,(H,37,38,39)
InChIKeyDPWWQTIOKONPPK-UHFFFAOYSA-N
XLogP2.29
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88946587) is 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(C)C1(OC(=O)COC23CC4(O)CC(O)(C2)CC(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is DPWWQTIOKONPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2O12S/c1-16(2)28(19-4-17-3-18(6-19)7-20(28)5-17)43-22(33)9-41-26-11-24(35)10-25(36,12-26)14-27(13-24,15-26)42-21(32)8-40-23(34)29(30,31)44(37,38)39/h16-20,35-36H,3-15H2,1-2H3,(H,37,38,39).
What are the key properties of 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 650.69 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88946587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).