[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate

C24H33ClO10 — CID 78106274

IUPAC[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
SMILESCC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)(C)OC(C)=O)C2(O)CCl
InChIInChI=1S/C24H33ClO10/c1-13(2)7-19(28)34-22-21-17(16(11-32-22)10-31-14(3)26)8-18(24(21,30)12-25)33-20(29)9-23(5,6)35-15(4)27/h8,11,13,18,21-22,30H,7,9-10,12H2,1-6H3
InChIKeyLPWTVFWINSHGLS-UHFFFAOYSA-N
MW516.97 g/mol
LogP2.55
Rot. Bonds10

About [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate

[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate (PubChem CID 78106274) has the molecular formula C24H33ClO10 and a molecular weight of 516.97 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
PubChem CID78106274
Molecular FormulaC24H33ClO10
Molecular Weight516.97 g/mol
Exact Mass516.18
IUPAC Name[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
SMILESCC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)(C)OC(C)=O)C2(O)CCl
InChIInChI=1S/C24H33ClO10/c1-13(2)7-19(28)34-22-21-17(16(11-32-22)10-31-14(3)26)8-18(24(21,30)12-25)33-20(29)9-23(5,6)35-15(4)27/h8,11,13,18,21-22,30H,7,9-10,12H2,1-6H3
InChIKeyLPWTVFWINSHGLS-UHFFFAOYSA-N
XLogP2.55
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate?
The IUPAC name of [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate (CID 78106274) is [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate.
What is the SMILES notation for [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate?
The canonical SMILES for [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate is CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)(C)OC(C)=O)C2(O)CCl.
What is the InChIKey of [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate?
The InChIKey is LPWTVFWINSHGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClO10/c1-13(2)7-19(28)34-22-21-17(16(11-32-22)10-31-14(3)26)8-18(24(21,30)12-25)33-20(29)9-23(5,6)35-15(4)27/h8,11,13,18,21-22,30H,7,9-10,12H2,1-6H3.
What are the key properties of [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate?
[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate has a molecular weight of 516.97 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate is sourced from PubChem (CID 78106274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).