[2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate

C36H18O8 — CID 88553763

IUPAC[2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate
SMILESO=COc1ccccc1C(=O)c1ccc2oc3ccc4c(C(=O)c5ccccc5OC=O)ccc5oc6ccc1c2c6-c3c54
InChIInChI=1S/C36H18O8/c37-17-41-25-7-3-1-5-23(25)35(39)21-11-15-27-31-19(21)9-13-29-33(31)34-30(43-27)14-10-20-22(12-16-28(44-29)32(20)34)36(40)24-6-2-4-8-26(24)42-18-38/h1-18H
InChIKeyOSKJNJQRJLJTHF-UHFFFAOYSA-N
MW578.53 g/mol
LogP7.56
Rot. Bonds8

About [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate

[2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate (PubChem CID 88553763) has the molecular formula C36H18O8 and a molecular weight of 578.53 g/mol. Its IUPAC name is [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate.

Molecular Properties

Compound Name[2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate
PubChem CID88553763
Molecular FormulaC36H18O8
Molecular Weight578.53 g/mol
Exact Mass578.10
IUPAC Name[2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate
SMILESO=COc1ccccc1C(=O)c1ccc2oc3ccc4c(C(=O)c5ccccc5OC=O)ccc5oc6ccc1c2c6-c3c54
InChIInChI=1S/C36H18O8/c37-17-41-25-7-3-1-5-23(25)35(39)21-11-15-27-31-19(21)9-13-29-33(31)34-30(43-27)14-10-20-22(12-16-28(44-29)32(20)34)36(40)24-6-2-4-8-26(24)42-18-38/h1-18H
InChIKeyOSKJNJQRJLJTHF-UHFFFAOYSA-N
XLogP7.56
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate with MolForge

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Related Compounds

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(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
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cyclohexyl 2-formyloxybenzoate
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(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
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[2-(3-formyloxydibenzofuran-2-yl)phenyl] formate
CID 156677793
[2-[(4-phenylphenyl)carbamoyl]phenyl] formate
CID 58503590
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
(6-dibenzofuran-3-ylpyren-1-yl)-(2-hydroxyphenyl)methanone
CID 138605745
8-(8-formyloxynaphthalen-1-yl)naphthalene-1-carboxylic acid
CID 167424646
8-formyloxy-9-oxofluorene-1-carboxylic acid
CID 121309144

Frequently Asked Questions

What is the IUPAC name of [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate?
The IUPAC name of [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate (CID 88553763) is [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate.
What is the SMILES notation for [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate?
The canonical SMILES for [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate is O=COc1ccccc1C(=O)c1ccc2oc3ccc4c(C(=O)c5ccccc5OC=O)ccc5oc6ccc1c2c6-c3c54.
What is the InChIKey of [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate?
The InChIKey is OSKJNJQRJLJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18O8/c37-17-41-25-7-3-1-5-23(25)35(39)21-11-15-27-31-19(21)9-13-29-33(31)34-30(43-27)14-10-20-22(12-16-28(44-29)32(20)34)36(40)24-6-2-4-8-26(24)42-18-38/h1-18H.
What are the key properties of [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate?
[2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate has a molecular weight of 578.53 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[16-(2-formyloxybenzoyl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonyl]phenyl] formate is sourced from PubChem (CID 88553763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).