methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate

C18H21ClO9S — CID 540018

IUPACmethyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate
SMILESC=C(C)C1C(OC(C)=O)C(=O)C2(C)C3(CO3)C3OC3C2(OS(=O)Cl)C1C(=O)OC
InChIInChI=1S/C18H21ClO9S/c1-7(2)9-10(15(22)24-5)18(28-29(19)23)14-13(27-14)17(6-25-17)16(18,4)12(21)11(9)26-8(3)20/h9-11,13-14H,1,6H2,2-5H3
InChIKeyPPOREWNCWBANCN-UHFFFAOYSA-N
MW448.88 g/mol
LogP0.61
Rot. Bonds5

About methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate

methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate (PubChem CID 540018) has the molecular formula C18H21ClO9S and a molecular weight of 448.88 g/mol. Its IUPAC name is methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate
PubChem CID540018
Molecular FormulaC18H21ClO9S
Molecular Weight448.88 g/mol
Exact Mass448.06
IUPAC Namemethyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate
SMILESC=C(C)C1C(OC(C)=O)C(=O)C2(C)C3(CO3)C3OC3C2(OS(=O)Cl)C1C(=O)OC
InChIInChI=1S/C18H21ClO9S/c1-7(2)9-10(15(22)24-5)18(28-29(19)23)14-13(27-14)17(6-25-17)16(18,4)12(21)11(9)26-8(3)20/h9-11,13-14H,1,6H2,2-5H3
InChIKeyPPOREWNCWBANCN-UHFFFAOYSA-N
XLogP0.61
TPSA121.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate with MolForge

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Related Compounds

[(2R,6R,7R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] acetate
CID 129317023
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
[(1S,2S,5S,6R,8S,9S,10R,11S)-11-hydroxy-3,3,6,10-tetramethyl-7-oxo-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-8-yl] acetate
CID 162876844
[(3R)-2,2-dimethyl-4-oxoazetidin-3-yl] acetate
CID 59991126
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxyoxane-2-carboxylate
CID 169446865
CID 174083964
CID 174083964
methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate
CID 123719605
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate (CID 540018) is methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate is C=C(C)C1C(OC(C)=O)C(=O)C2(C)C3(CO3)C3OC3C2(OS(=O)Cl)C1C(=O)OC.
What is the InChIKey of methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate?
The InChIKey is PPOREWNCWBANCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO9S/c1-7(2)9-10(15(22)24-5)18(28-29(19)23)14-13(27-14)17(6-25-17)16(18,4)12(21)11(9)26-8(3)20/h9-11,13-14H,1,6H2,2-5H3.
What are the key properties of methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate?
methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate has a molecular weight of 448.88 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-1b-chlorosulfinyloxy-5a-methyl-5-oxo-3-prop-1-en-2-ylspiro[2,3,4,6a-tetrahydro-1aH-indeno[1,2-b]oxirene-6,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 540018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).