methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate

C58H62O18 — CID 45102250

IUPACmethyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate
SMILESCOC(=O)c1c(OC(C)C)c(-c2c(OC(C)C)c(C(=O)OC)c(OC)c3c(OC(C)=O)c(OC)c(C[C@@H](C)OC(=O)c4ccccc4)cc23)c2cc(C[C@@H](C)OC(=O)c3ccccc3)c(OC)c(OC(C)=O)c2c1OC
InChIInChI=1S/C58H62O18/c1-29(2)71-51-41(39-27-37(25-31(5)73-55(61)35-21-17-15-18-22-35)47(65-9)53(75-33(7)59)43(39)49(67-11)45(51)57(63)69-13)42-40-28-38(26-32(6)74-56(62)36-23-19-16-20-24-36)48(66-10)54(76-34(8)60)44(40)50(68-12)46(58(64)70-14)52(42)72-30(3)4/h15-24,27-32H,25-26H2,1-14H3/t31-,32-/m1/s1
InChIKeyYZUDKDDAOAHDRQ-ROJLCIKYSA-N
MW1047.12 g/mol
LogP10.27
Rot. Bonds21

About methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate

methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate (PubChem CID 45102250) has the molecular formula C58H62O18 and a molecular weight of 1047.12 g/mol. Its IUPAC name is methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate
PubChem CID45102250
Molecular FormulaC58H62O18
Molecular Weight1047.12 g/mol
Exact Mass1046.39
IUPAC Namemethyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate
SMILESCOC(=O)c1c(OC(C)C)c(-c2c(OC(C)C)c(C(=O)OC)c(OC)c3c(OC(C)=O)c(OC)c(C[C@@H](C)OC(=O)c4ccccc4)cc23)c2cc(C[C@@H](C)OC(=O)c3ccccc3)c(OC)c(OC(C)=O)c2c1OC
InChIInChI=1S/C58H62O18/c1-29(2)71-51-41(39-27-37(25-31(5)73-55(61)35-21-17-15-18-22-35)47(65-9)53(75-33(7)59)43(39)49(67-11)45(51)57(63)69-13)42-40-28-38(26-32(6)74-56(62)36-23-19-16-20-24-36)48(66-10)54(76-34(8)60)44(40)50(68-12)46(58(64)70-14)52(42)72-30(3)4/h15-24,27-32H,25-26H2,1-14H3/t31-,32-/m1/s1
InChIKeyYZUDKDDAOAHDRQ-ROJLCIKYSA-N
XLogP10.27
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.12
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate with MolForge

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Related Compounds

dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate
CID 45102463
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
[4-(4-methoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69436917
methyl benzoate;hydrate
CID 141218240
[(2R)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
CID 10013804
1-(cyclobutadienyl)propan-2-yl benzoate
CID 144691187
[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
CID 10082275
[(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
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate
CID 11234348
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

Frequently Asked Questions

What is the IUPAC name of methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate?
The IUPAC name of methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate (CID 45102250) is methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate is COC(=O)c1c(OC(C)C)c(-c2c(OC(C)C)c(C(=O)OC)c(OC)c3c(OC(C)=O)c(OC)c(C[C@@H](C)OC(=O)c4ccccc4)cc23)c2cc(C[C@@H](C)OC(=O)c3ccccc3)c(OC)c(OC(C)=O)c2c1OC.
What is the InChIKey of methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate?
The InChIKey is YZUDKDDAOAHDRQ-ROJLCIKYSA-N. The full InChI is InChI=1S/C58H62O18/c1-29(2)71-51-41(39-27-37(25-31(5)73-55(61)35-21-17-15-18-22-35)47(65-9)53(75-33(7)59)43(39)49(67-11)45(51)57(63)69-13)42-40-28-38(26-32(6)74-56(62)36-23-19-16-20-24-36)48(66-10)54(76-34(8)60)44(40)50(68-12)46(58(64)70-14)52(42)72-30(3)4/h15-24,27-32H,25-26H2,1-14H3/t31-,32-/m1/s1.
What are the key properties of methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate?
methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate has a molecular weight of 1047.12 g/mol, XLogP of 10.27, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate is sourced from PubChem (CID 45102250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).