2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate

C20H29O7S- — CID 58491402

IUPAC2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(COC(=O)CS(=O)(=O)[O-])(C3)C1)C2
InChIInChI=1S/C20H30O7S/c1-13(2)17(22)27-18(3,4)20-8-14-5-15(9-20)7-19(6-14,11-20)12-26-16(21)10-28(23,24)25/h14-15H,1,5-12H2,2-4H3,(H,23,24,25)/p-1
InChIKeyKUPXFFKYPBXHSR-UHFFFAOYSA-M
MW413.51 g/mol
LogP2.56
Rot. Bonds7

About 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate

2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate (PubChem CID 58491402) has the molecular formula C20H29O7S- and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate
PubChem CID58491402
Molecular FormulaC20H29O7S-
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(COC(=O)CS(=O)(=O)[O-])(C3)C1)C2
InChIInChI=1S/C20H30O7S/c1-13(2)17(22)27-18(3,4)20-8-14-5-15(9-20)7-19(6-14,11-20)12-26-16(21)10-28(23,24)25/h14-15H,1,5-12H2,2-4H3,(H,23,24,25)/p-1
InChIKeyKUPXFFKYPBXHSR-UHFFFAOYSA-M
XLogP2.56
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
CID 90787620
2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate
CID 129253151
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
CID 163899012
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate
CID 139934526
[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 139934567
1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate
CID 140639452
[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58445798

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The IUPAC name of 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate (CID 58491402) is 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The canonical SMILES for 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate is C=C(C)C(=O)OC(C)(C)C12CC3CC(CC(COC(=O)CS(=O)(=O)[O-])(C3)C1)C2.
What is the InChIKey of 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The InChIKey is KUPXFFKYPBXHSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H30O7S/c1-13(2)17(22)27-18(3,4)20-8-14-5-15(9-20)7-19(6-14,11-20)12-26-16(21)10-28(23,24)25/h14-15H,1,5-12H2,2-4H3,(H,23,24,25)/p-1.
What are the key properties of 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate?
2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate has a molecular weight of 413.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 58491402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).