methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C25H22Cl2O6 — CID 71679183

IUPACmethyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OCc2ccccc2)[C@@H]2C(COC(=O)c3cccc(Cl)c3Cl)=CC[C@H]12
InChIInChI=1S/C25H22Cl2O6/c1-30-23(28)19-14-33-25(32-12-15-6-3-2-4-7-15)21-16(10-11-17(19)21)13-31-24(29)18-8-5-9-20(26)22(18)27/h2-10,14,17,21,25H,11-13H2,1H3/t17-,21-,25-/m1/s1
InChIKeyDKIYRAWMMXQJKN-IUBQTAPSSA-N
MW489.35 g/mol
LogP5.34
Rot. Bonds7

About methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 71679183) has the molecular formula C25H22Cl2O6 and a molecular weight of 489.35 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID71679183
Molecular FormulaC25H22Cl2O6
Molecular Weight489.35 g/mol
Exact Mass488.08
IUPAC Namemethyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OCc2ccccc2)[C@@H]2C(COC(=O)c3cccc(Cl)c3Cl)=CC[C@H]12
InChIInChI=1S/C25H22Cl2O6/c1-30-23(28)19-14-33-25(32-12-15-6-3-2-4-7-15)21-16(10-11-17(19)21)13-31-24(29)18-8-5-9-20(26)22(18)27/h2-10,14,17,21,25H,11-13H2,1H3/t17-,21-,25-/m1/s1
InChIKeyDKIYRAWMMXQJKN-IUBQTAPSSA-N
XLogP5.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.35
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 71679183) is methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OCc2ccccc2)[C@@H]2C(COC(=O)c3cccc(Cl)c3Cl)=CC[C@H]12.
What is the InChIKey of methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is DKIYRAWMMXQJKN-IUBQTAPSSA-N. The full InChI is InChI=1S/C25H22Cl2O6/c1-30-23(28)19-14-33-25(32-12-15-6-3-2-4-7-15)21-16(10-11-17(19)21)13-31-24(29)18-8-5-9-20(26)22(18)27/h2-10,14,17,21,25H,11-13H2,1H3/t17-,21-,25-/m1/s1.
What are the key properties of methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 489.35 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7aS)-7-[(2,3-dichlorobenzoyl)oxymethyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 71679183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).