[3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate

C51H34O6 — CID 162498685

IUPAC[3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate
SMILESO=C(Oc1cccc(/C=C\c2cc3ccccc3c3c2OCOc2c(/C=C\c4cccc(OC(=O)c5ccccc5)c4)cc4ccccc4c2-3)c1)c1ccccc1
InChIInChI=1S/C51H34O6/c52-50(36-15-3-1-4-16-36)56-42-21-11-13-34(29-42)25-27-40-31-38-19-7-9-23-44(38)46-47-45-24-10-8-20-39(45)32-41(49(47)55-33-54-48(40)46)28-26-35-14-12-22-43(30-35)57-51(53)37-17-5-2-6-18-37/h1-32H,33H2/b27-25-,28-26-
InChIKeyRGIRRZLMQCRQBP-LBXGSASVSA-N
MW742.83 g/mol
LogP12.17
Rot. Bonds8

About [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate

[3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate (PubChem CID 162498685) has the molecular formula C51H34O6 and a molecular weight of 742.83 g/mol. Its IUPAC name is [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate
PubChem CID162498685
Molecular FormulaC51H34O6
Molecular Weight742.83 g/mol
Exact Mass742.24
IUPAC Name[3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate
SMILESO=C(Oc1cccc(/C=C\c2cc3ccccc3c3c2OCOc2c(/C=C\c4cccc(OC(=O)c5ccccc5)c4)cc4ccccc4c2-3)c1)c1ccccc1
InChIInChI=1S/C51H34O6/c52-50(36-15-3-1-4-16-36)56-42-21-11-13-34(29-42)25-27-40-31-38-19-7-9-23-44(38)46-47-45-24-10-8-20-39(45)32-41(49(47)55-33-54-48(40)46)28-26-35-14-12-22-43(30-35)57-51(53)37-17-5-2-6-18-37/h1-32H,33H2/b27-25-,28-26-
InChIKeyRGIRRZLMQCRQBP-LBXGSASVSA-N
XLogP12.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate?
The IUPAC name of [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate (CID 162498685) is [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate.
What is the SMILES notation for [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate?
The canonical SMILES for [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate is O=C(Oc1cccc(/C=C\c2cc3ccccc3c3c2OCOc2c(/C=C\c4cccc(OC(=O)c5ccccc5)c4)cc4ccccc4c2-3)c1)c1ccccc1.
What is the InChIKey of [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate?
The InChIKey is RGIRRZLMQCRQBP-LBXGSASVSA-N. The full InChI is InChI=1S/C51H34O6/c52-50(36-15-3-1-4-16-36)56-42-21-11-13-34(29-42)25-27-40-31-38-19-7-9-23-44(38)46-47-45-24-10-8-20-39(45)32-41(49(47)55-33-54-48(40)46)28-26-35-14-12-22-43(30-35)57-51(53)37-17-5-2-6-18-37/h1-32H,33H2/b27-25-,28-26-.
What are the key properties of [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate?
[3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate has a molecular weight of 742.83 g/mol, XLogP of 12.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-2-[16-[(Z)-2-(3-benzoyloxyphenyl)ethenyl]-12,14-dioxapentacyclo[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]ethenyl]phenyl] benzoate is sourced from PubChem (CID 162498685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).