[(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate

C18H20O8S — CID 15958337

IUPAC[(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate
SMILESCC1(C)OCC2(C[C@@]3(C=CS(=O)(=O)O3)[C@@H](COC(=O)c3ccccc3)O2)O1
InChIInChI=1S/C18H20O8S/c1-16(2)23-12-18(25-16)11-17(8-9-27(20,21)26-17)14(24-18)10-22-15(19)13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3/t14-,17+,18?/m1/s1
InChIKeyWPILEZJPCYGEKQ-NAVMLSPISA-N
MW396.42 g/mol
LogP1.72
Rot. Bonds3

About [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate

[(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate (PubChem CID 15958337) has the molecular formula C18H20O8S and a molecular weight of 396.42 g/mol. Its IUPAC name is [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate.

Molecular Properties

Compound Name[(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate
PubChem CID15958337
Molecular FormulaC18H20O8S
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC Name[(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate
SMILESCC1(C)OCC2(C[C@@]3(C=CS(=O)(=O)O3)[C@@H](COC(=O)c3ccccc3)O2)O1
InChIInChI=1S/C18H20O8S/c1-16(2)23-12-18(25-16)11-17(8-9-27(20,21)26-17)14(24-18)10-22-15(19)13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3/t14-,17+,18?/m1/s1
InChIKeyWPILEZJPCYGEKQ-NAVMLSPISA-N
XLogP1.72
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate with MolForge

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Related Compounds

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CID 10950541
[2,2-Dimethyl-5-(2-oxo-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 236117
(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 265913
D-erythro-Pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-bis(3-fluorobenzoate) 1-methanesulfonate
CID 165341039
2-Deoxy-2,2-difluoro-D-ribofuranose-3,5-dibenzoate-1-methanesulfonate
CID 14889593
[(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135061867
[(3aR,5R,6R,6aS)-6-fluoro-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 176437322
[(2R)-2-acetyloxy-2-[(2R,3R)-3-methylsulfonyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
CID 177654039
D-Ribitol, 1,4-dideoxy-1,4-epithio-2,3-O-(1-methylethylidene)-, 5-benzoate
CID 10859362
1,2-di-O-acetyl-5-O-benzoyl-3-deoxy-beta-d-ribofuranose
CID 10969308
[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 11780848

Frequently Asked Questions

What is the IUPAC name of [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate?
The IUPAC name of [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate (CID 15958337) is [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate.
What is the SMILES notation for [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate?
The canonical SMILES for [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate is CC1(C)OCC2(C[C@@]3(C=CS(=O)(=O)O3)[C@@H](COC(=O)c3ccccc3)O2)O1.
What is the InChIKey of [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate?
The InChIKey is WPILEZJPCYGEKQ-NAVMLSPISA-N. The full InChI is InChI=1S/C18H20O8S/c1-16(2)23-12-18(25-16)11-17(8-9-27(20,21)26-17)14(24-18)10-22-15(19)13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3/t14-,17+,18?/m1/s1.
What are the key properties of [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate?
[(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate has a molecular weight of 396.42 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,12R)-3,3-dimethyl-10,10-dioxo-2,4,11,13-tetraoxa-10λ6-thiadispiro[4.1.47.25]tridec-8-en-12-yl]methyl benzoate is sourced from PubChem (CID 15958337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).