methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate

C36H25O8P — CID 146294470

IUPACmethyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(C(=O)OC)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C36H25O8P/c1-41-35(37)23-15-11-21(12-16-23)29-19-25-7-3-5-9-27(25)31-32-28-10-6-4-8-26(28)20-30(34(32)44-45(39,40)43-33(29)31)22-13-17-24(18-14-22)36(38)42-2/h3-20H,1-2H3,(H,39,40)
InChIKeyREEQPKGCERGFRD-UHFFFAOYSA-N
MW616.56 g/mol
LogP8.44
Rot. Bonds4

About methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate

methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate (PubChem CID 146294470) has the molecular formula C36H25O8P and a molecular weight of 616.56 g/mol. Its IUPAC name is methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate
PubChem CID146294470
Molecular FormulaC36H25O8P
Molecular Weight616.56 g/mol
Exact Mass616.13
IUPAC Namemethyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(C(=O)OC)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C36H25O8P/c1-41-35(37)23-15-11-21(12-16-23)29-19-25-7-3-5-9-27(25)31-32-28-10-6-4-8-26(28)20-30(34(32)44-45(39,40)43-33(29)31)22-13-17-24(18-14-22)36(38)42-2/h3-20H,1-2H3,(H,39,40)
InChIKeyREEQPKGCERGFRD-UHFFFAOYSA-N
XLogP8.44
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate with MolForge

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Related Compounds

C.I. Vat Green 1
CID 31410
Methyl 3-hydroxy-4-(2-hydroxynaphthyl)naphthalene-2-carboxylate
CID 826827
3-Methoxy-4-(2-methoxy-3-methoxycarbonyl-1-naphthalenyl)-2-naphthalenecarboxylic acid methyl ester
CID 1204410
(R)-(+)-Dimethyl-2,2'-dihydroxy-1,1'-binaphthalene-3,3'-dicarboxylate
CID 10905491
Palanthrene Cyanine B
CID 78162
3-Phosphonooxy-naphthalene-2-carboxylic acid methyl ester
CID 44459805
(R)-4-Phenoxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 10525496
13-(2-Methylphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 59827441
13-(2-Phenylphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 59827442
13-(2-Methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 59827443
2-(Bis(4-methoxy-1-naphthyl)methyl)benzoic acid
CID 368154
Heptanoic acid, 1,1'-(5,10-dihydro-5,10-dioxoanthra(9,1,2-cde)benzo(rst)pentaphene-16,17-diyl) ester
CID 172826

Frequently Asked Questions

What is the IUPAC name of methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate?
The IUPAC name of methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate (CID 146294470) is methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate.
What is the SMILES notation for methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate?
The canonical SMILES for methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate is COC(=O)c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(C(=O)OC)cc4)cc4ccccc4c2-3)cc1.
What is the InChIKey of methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate?
The InChIKey is REEQPKGCERGFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25O8P/c1-41-35(37)23-15-11-21(12-16-23)29-19-25-7-3-5-9-27(25)31-32-28-10-6-4-8-26(28)20-30(34(32)44-45(39,40)43-33(29)31)22-13-17-24(18-14-22)36(38)42-2/h3-20H,1-2H3,(H,39,40).
What are the key properties of methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate?
methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate has a molecular weight of 616.56 g/mol, XLogP of 8.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[13-hydroxy-16-(4-methoxycarbonylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]benzoate is sourced from PubChem (CID 146294470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).