[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

C13H18O7S — CID 58165484

IUPAC[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OS(=O)(=O)C3CC1(CO)CC23CO
InChIInChI=1S/C13H18O7S/c1-7(2)11(16)19-9-10-13(6-15)4-12(9,5-14)3-8(13)21(17,18)20-10/h8-10,14-15H,1,3-6H2,2H3
InChIKeyNDIUNIRRZCRDAP-UHFFFAOYSA-N
MW318.35 g/mol
LogP-0.66
Rot. Bonds4

About [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (PubChem CID 58165484) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
PubChem CID58165484
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OS(=O)(=O)C3CC1(CO)CC23CO
InChIInChI=1S/C13H18O7S/c1-7(2)11(16)19-9-10-13(6-15)4-12(9,5-14)3-8(13)21(17,18)20-10/h8-10,14-15H,1,3-6H2,2H3
InChIKeyNDIUNIRRZCRDAP-UHFFFAOYSA-N
XLogP-0.66
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 158124531
[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
(7-ethyl-2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methanol
CID 88580761
[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
[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
[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 155418776
6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate
CID 67606928
[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
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
(2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate
CID 90002294
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283

Frequently Asked Questions

What is the IUPAC name of [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (CID 58165484) is [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2OS(=O)(=O)C3CC1(CO)CC23CO.
What is the InChIKey of [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The InChIKey is NDIUNIRRZCRDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7S/c1-7(2)11(16)19-9-10-13(6-15)4-12(9,5-14)3-8(13)21(17,18)20-10/h8-10,14-15H,1,3-6H2,2H3.
What are the key properties of [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate has a molecular weight of 318.35 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58165484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).