2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid

C18H26O7S — CID 129061928

IUPAC2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1(C(=O)OCCS(=O)(=O)O)C3
InChIInChI=1S/C18H26O7S/c1-11(2)15(19)25-17(3)14-7-12-6-13(8-14)10-18(17,9-12)16(20)24-4-5-26(21,22)23/h12-14H,1,4-10H2,2-3H3,(H,21,22,23)
InChIKeyWASQQBFINHCCGO-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.12
Rot. Bonds6

About 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid

2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 129061928) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
PubChem CID129061928
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1(C(=O)OCCS(=O)(=O)O)C3
InChIInChI=1S/C18H26O7S/c1-11(2)15(19)25-17(3)14-7-12-6-13(8-14)10-18(17,9-12)16(20)24-4-5-26(21,22)23/h12-14H,1,4-10H2,2-3H3,(H,21,22,23)
InChIKeyWASQQBFINHCCGO-UHFFFAOYSA-N
XLogP2.12
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid (CID 129061928) is 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid is C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1(C(=O)OCCS(=O)(=O)O)C3.
What is the InChIKey of 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid?
The InChIKey is WASQQBFINHCCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S/c1-11(2)15(19)25-17(3)14-7-12-6-13(8-14)10-18(17,9-12)16(20)24-4-5-26(21,22)23/h12-14H,1,4-10H2,2-3H3,(H,21,22,23).
What are the key properties of 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid?
2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 386.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 129061928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).