[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

C14H18O10S — CID 59623246

IUPAC[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2C3(CO)OC1(CO)CC3OS2(=O)=O
InChIInChI=1S/C14H18O10S/c1-7(2)12(18)21-4-9(17)22-10-11-14(6-16)8(23-25(11,19)20)3-13(10,5-15)24-14/h8,10-11,15-16H,1,3-6H2,2H3
InChIKeySDAOTXFBCKSJFS-UHFFFAOYSA-N
MW378.36 g/mol
LogP-1.99
Rot. Bonds6

About [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 59623246) has the molecular formula C14H18O10S and a molecular weight of 378.36 g/mol. Its IUPAC name is [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID59623246
Molecular FormulaC14H18O10S
Molecular Weight378.36 g/mol
Exact Mass378.06
IUPAC Name[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2C3(CO)OC1(CO)CC3OS2(=O)=O
InChIInChI=1S/C14H18O10S/c1-7(2)12(18)21-4-9(17)22-10-11-14(6-16)8(23-25(11,19)20)3-13(10,5-15)24-14/h8,10-11,15-16H,1,3-6H2,2H3
InChIKeySDAOTXFBCKSJFS-UHFFFAOYSA-N
XLogP-1.99
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623290
[1,7-bis(2-formyloxyethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl] 2-methylprop-2-enoate
CID 58165613
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623421
[2-[(3-methyl-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623395
[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623366
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623074
[2-[(3-methylidene-7,7-dioxo-6-oxa-7λ6-thiabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88578103
5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516
[2-(5-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 68793673
[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-3-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 158739858
[2-[[(2R,6S)-6-methyl-1,4-oxathian-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129390363

Frequently Asked Questions

What is the IUPAC name of [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 59623246) is [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C2C3(CO)OC1(CO)CC3OS2(=O)=O.
What is the InChIKey of [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is SDAOTXFBCKSJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O10S/c1-7(2)12(18)21-4-9(17)22-10-11-14(6-16)8(23-25(11,19)20)3-13(10,5-15)24-14/h8,10-11,15-16H,1,3-6H2,2H3.
What are the key properties of [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 378.36 g/mol, XLogP of -1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59623246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).