[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

C16H20O10S — CID 58165613

IUPAC[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
SMILESC=C(C)C(=O)OC1C2C3(CCOC=O)OC1(CCOC=O)CC3OS2(=O)=O
InChIInChI=1S/C16H20O10S/c1-10(2)14(19)24-12-13-16(4-6-23-9-18)11(25-27(13,20)21)7-15(12,26-16)3-5-22-8-17/h8-9,11-13H,1,3-7H2,2H3
InChIKeyPTTBPBSMYARKBN-UHFFFAOYSA-N
MW404.39 g/mol
LogP-0.39
Rot. Bonds10

About [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

[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 (PubChem CID 58165613) has the molecular formula C16H20O10S and a molecular weight of 404.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58165613
Molecular FormulaC16H20O10S
Molecular Weight404.39 g/mol
Exact Mass404.08
IUPAC Name[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
SMILESC=C(C)C(=O)OC1C2C3(CCOC=O)OC1(CCOC=O)CC3OS2(=O)=O
InChIInChI=1S/C16H20O10S/c1-10(2)14(19)24-12-13-16(4-6-23-9-18)11(25-27(13,20)21)7-15(12,26-16)3-5-22-8-17/h8-9,11-13H,1,3-7H2,2H3
InChIKeyPTTBPBSMYARKBN-UHFFFAOYSA-N
XLogP-0.39
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[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(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 58165484
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623205
6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate
CID 67606928
[1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate
CID 68850735
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
[3-(formyloxymethyl)oxetan-3-yl]methyl 2-methylprop-2-enoate
CID 145325243
(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate
CID 88581097
[2,4,6-trimethyl-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140557479
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC1C2C3(CCOC=O)OC1(CCOC=O)CC3OS2(=O)=O.
What is the InChIKey of [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?
The InChIKey is PTTBPBSMYARKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O10S/c1-10(2)14(19)24-12-13-16(4-6-23-9-18)11(25-27(13,20)21)7-15(12,26-16)3-5-22-8-17/h8-9,11-13H,1,3-7H2,2H3.
What are the key properties of [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?
[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 has a molecular weight of 404.39 g/mol, XLogP of -0.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58165613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).