methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

C12H17ClO7 — CID 89223193

IUPACmethyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OCCl)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O
InChIInChI=1S/C12H17ClO7/c1-12(17)7-6(8(14)9(12)15)5(10(16)18-2)3-19-11(7)20-4-13/h3,6-9,11,14-15,17H,4H2,1-2H3/t6-,7-,8+,9+,11+,12-/m1/s1
InChIKeyXDMSXRFPKWJGEV-UUIHKPMRSA-N
MW308.71 g/mol
LogP-0.67
Rot. Bonds3

About methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 89223193) has the molecular formula C12H17ClO7 and a molecular weight of 308.71 g/mol. Its IUPAC name is methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID89223193
Molecular FormulaC12H17ClO7
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Namemethyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OCCl)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O
InChIInChI=1S/C12H17ClO7/c1-12(17)7-6(8(14)9(12)15)5(10(16)18-2)3-19-11(7)20-4-13/h3,6-9,11,14-15,17H,4H2,1-2H3/t6-,7-,8+,9+,11+,12-/m1/s1
InChIKeyXDMSXRFPKWJGEV-UUIHKPMRSA-N
XLogP-0.67
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

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methyl 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
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methyl (4aS,5S,6S,7R,7aS)-1,6,7-trihydroxy-7-methyl-5-(2,4,6-tribromobenzoyl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
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methyl (1R,4aR,6R,7S,7aR)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 101123928
methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
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methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7,7a-dimethyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 89223193) is methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OCCl)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O.
What is the InChIKey of methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is XDMSXRFPKWJGEV-UUIHKPMRSA-N. The full InChI is InChI=1S/C12H17ClO7/c1-12(17)7-6(8(14)9(12)15)5(10(16)18-2)3-19-11(7)20-4-13/h3,6-9,11,14-15,17H,4H2,1-2H3/t6-,7-,8+,9+,11+,12-/m1/s1.
What are the key properties of methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 308.71 g/mol, XLogP of -0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5S,6S,7R,7aS)-1-(chloromethoxy)-5,6,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 89223193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).