[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate

C47H70O10 — CID 69308955

IUPAC[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)CCCCCCC)C2C(=O)CCCCCCC
InChIInChI=1S/C47H70O10/c1-5-9-13-17-21-25-37(49)44-45-39(55-42(52)27-23-19-15-11-7-3)32-35(54-41(51)26-22-18-14-10-6-2)33-40(45)56-46(34-29-30-36(48)38(50)31-34)47(44)57-43(53)28-24-20-16-12-8-4/h29-33,44,46-48,50H,5-28H2,1-4H3/t44?,46-,47+/m1/s1
InChIKeyOSDYLKPAVCHOGU-OIGQWEMTSA-N
MW795.07 g/mol
LogP12.05
Rot. Bonds29

About [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate

[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate (PubChem CID 69308955) has the molecular formula C47H70O10 and a molecular weight of 795.07 g/mol. Its IUPAC name is [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate.

Molecular Properties

Compound Name[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate
PubChem CID69308955
Molecular FormulaC47H70O10
Molecular Weight795.07 g/mol
Exact Mass794.50
IUPAC Name[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)CCCCCCC)C2C(=O)CCCCCCC
InChIInChI=1S/C47H70O10/c1-5-9-13-17-21-25-37(49)44-45-39(55-42(52)27-23-19-15-11-7-3)32-35(54-41(51)26-22-18-14-10-6-2)33-40(45)56-46(34-29-30-36(48)38(50)31-34)47(44)57-43(53)28-24-20-16-12-8-4/h29-33,44,46-48,50H,5-28H2,1-4H3/t44?,46-,47+/m1/s1
InChIKeyOSDYLKPAVCHOGU-OIGQWEMTSA-N
XLogP12.05
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.07
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate?
The IUPAC name of [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate (CID 69308955) is [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate.
What is the SMILES notation for [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate?
The canonical SMILES for [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate is CCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)CCCCCCC)C2C(=O)CCCCCCC.
What is the InChIKey of [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate?
The InChIKey is OSDYLKPAVCHOGU-OIGQWEMTSA-N. The full InChI is InChI=1S/C47H70O10/c1-5-9-13-17-21-25-37(49)44-45-39(55-42(52)27-23-19-15-11-7-3)32-35(54-41(51)26-22-18-14-10-6-2)33-40(45)56-46(34-29-30-36(48)38(50)31-34)47(44)57-43(53)28-24-20-16-12-8-4/h29-33,44,46-48,50H,5-28H2,1-4H3/t44?,46-,47+/m1/s1.
What are the key properties of [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate?
[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate has a molecular weight of 795.07 g/mol, XLogP of 12.05, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate is sourced from PubChem (CID 69308955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).