methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate

C13H18O6 — CID 14467430

IUPACmethyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
SMILESCOC(=O)C1C(=O)O[C@@H](C)[C@@H]2CC3(C[C@H]12)OCCO3
InChIInChI=1S/C13H18O6/c1-7-8-5-13(17-3-4-18-13)6-9(8)10(11(14)16-2)12(15)19-7/h7-10H,3-6H2,1-2H3/t7-,8-,9-,10?/m0/s1
InChIKeyHBKSMGIMYAAGFT-LUWJYHRHSA-N
MW270.28 g/mol
LogP0.49
Rot. Bonds1

About methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate

methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate (PubChem CID 14467430) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
PubChem CID14467430
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
SMILESCOC(=O)C1C(=O)O[C@@H](C)[C@@H]2CC3(C[C@H]12)OCCO3
InChIInChI=1S/C13H18O6/c1-7-8-5-13(17-3-4-18-13)6-9(8)10(11(14)16-2)12(15)19-7/h7-10H,3-6H2,1-2H3/t7-,8-,9-,10?/m0/s1
InChIKeyHBKSMGIMYAAGFT-LUWJYHRHSA-N
XLogP0.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate with MolForge

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Related Compounds

dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 67511086
Dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate
CID 67511089
methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 6711337
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
CID 14467427
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252
Ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 540246
2-Oxabicyclo[4.3.0]nonan-3-one, 4-endo-methyl-8,9-O-exo-isopropylidene-, (Z)
CID 611039
dimethyl 2-[(2R,3R,7R)-2,3-dimethyl-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 10661939
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20580574
diethyl 2-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 58960311
2,2,7-Trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 59716398
1,4'-Diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one
CID 71045029

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate?
The IUPAC name of methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate (CID 14467430) is methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate.
What is the SMILES notation for methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate?
The canonical SMILES for methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate is COC(=O)C1C(=O)O[C@@H](C)[C@@H]2CC3(C[C@H]12)OCCO3.
What is the InChIKey of methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate?
The InChIKey is HBKSMGIMYAAGFT-LUWJYHRHSA-N. The full InChI is InChI=1S/C13H18O6/c1-7-8-5-13(17-3-4-18-13)6-9(8)10(11(14)16-2)12(15)19-7/h7-10H,3-6H2,1-2H3/t7-,8-,9-,10?/m0/s1.
What are the key properties of methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate?
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate is sourced from PubChem (CID 14467430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).