1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate

C44H38O13 — CID 102330575

IUPAC1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)OC(=O)c6ccccc6)c(c(c1CC(C)OC(=O)c1ccc(O)cc1)c23)c54
InChIInChI=1S/C44H38O13/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)23-12-14-24(45)15-13-23)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21?/m1/s1
InChIKeyRRNVFZIHUCNRTR-VQCQRNETSA-N
MW774.78 g/mol
LogP6.62
Rot. Bonds12

About 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate

1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate (PubChem CID 102330575) has the molecular formula C44H38O13 and a molecular weight of 774.78 g/mol. Its IUPAC name is 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate.

Molecular Properties

Compound Name1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate
PubChem CID102330575
Molecular FormulaC44H38O13
Molecular Weight774.78 g/mol
Exact Mass774.23
IUPAC Name1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)OC(=O)c6ccccc6)c(c(c1CC(C)OC(=O)c1ccc(O)cc1)c23)c54
InChIInChI=1S/C44H38O13/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)23-12-14-24(45)15-13-23)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21?/m1/s1
InChIKeyRRNVFZIHUCNRTR-VQCQRNETSA-N
XLogP6.62
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.78
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate
CID 10908455
1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate
CID 162985960
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
[(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate
CID 11234348
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
4-benzoyloxypentanoic acid;phenol
CID 175108201
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
1-(cyclobutadienyl)propan-2-yl benzoate
CID 144691187
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
1-phenoxypropan-2-yl benzoate
CID 59854364
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
[(2S)-pentan-2-yl] benzoate
CID 101019298

Frequently Asked Questions

What is the IUPAC name of 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate?
The IUPAC name of 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate (CID 102330575) is 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate.
What is the SMILES notation for 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate?
The canonical SMILES for 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)OC(=O)c6ccccc6)c(c(c1CC(C)OC(=O)c1ccc(O)cc1)c23)c54.
What is the InChIKey of 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate?
The InChIKey is RRNVFZIHUCNRTR-VQCQRNETSA-N. The full InChI is InChI=1S/C44H38O13/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)23-12-14-24(45)15-13-23)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21?/m1/s1.
What are the key properties of 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate?
1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate has a molecular weight of 774.78 g/mol, XLogP of 6.62, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate is sourced from PubChem (CID 102330575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).