2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid

C27H38F2O12S — CID 166866682

IUPAC2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid
SMILESO=C(OCC(COC(F)(F)C(O)(O)S(=O)(=O)O)OC(=O)C12CC3C[C@@H](CC(O)(C3)C1)C2)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C27H38F2O12S/c28-26(29,27(34,35)42(36,37)38)40-12-19(41-21(31)23-5-17-2-18(6-23)10-25(33,9-17)14-23)11-39-20(30)22-3-15-1-16(4-22)8-24(32,7-15)13-22/h15-19,32-35H,1-14H2,(H,36,37,38)/t15?,16?,17-,18?,19?,22?,23?,24?,25?/m1/s1
InChIKeyNZWMQVHHGNNDBY-RSEJFYFWSA-N
MW624.65 g/mol
LogP1.24
Rot. Bonds10

About 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid

2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid (PubChem CID 166866682) has the molecular formula C27H38F2O12S and a molecular weight of 624.65 g/mol. Its IUPAC name is 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid
PubChem CID166866682
Molecular FormulaC27H38F2O12S
Molecular Weight624.65 g/mol
Exact Mass624.21
IUPAC Name2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid
SMILESO=C(OCC(COC(F)(F)C(O)(O)S(=O)(=O)O)OC(=O)C12CC3C[C@@H](CC(O)(C3)C1)C2)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C27H38F2O12S/c28-26(29,27(34,35)42(36,37)38)40-12-19(41-21(31)23-5-17-2-18(6-23)10-25(33,9-17)14-23)11-39-20(30)22-3-15-1-16(4-22)8-24(32,7-15)13-22/h15-19,32-35H,1-14H2,(H,36,37,38)/t15?,16?,17-,18?,19?,22?,23?,24?,25?/m1/s1
InChIKeyNZWMQVHHGNNDBY-RSEJFYFWSA-N
XLogP1.24
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid?
The IUPAC name of 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid (CID 166866682) is 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid.
What is the SMILES notation for 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid?
The canonical SMILES for 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid is O=C(OCC(COC(F)(F)C(O)(O)S(=O)(=O)O)OC(=O)C12CC3C[C@@H](CC(O)(C3)C1)C2)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid?
The InChIKey is NZWMQVHHGNNDBY-RSEJFYFWSA-N. The full InChI is InChI=1S/C27H38F2O12S/c28-26(29,27(34,35)42(36,37)38)40-12-19(41-21(31)23-5-17-2-18(6-23)10-25(33,9-17)14-23)11-39-20(30)22-3-15-1-16(4-22)8-24(32,7-15)13-22/h15-19,32-35H,1-14H2,(H,36,37,38)/t15?,16?,17-,18?,19?,22?,23?,24?,25?/m1/s1.
What are the key properties of 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid?
2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid has a molecular weight of 624.65 g/mol, XLogP of 1.24, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid is sourced from PubChem (CID 166866682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).