phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate

C53H38O8 — CID 162498663

IUPACphenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(/C=C\c2cc3ccccc3c3c2OCOc2c(/C=C\c4ccc(C(=O)Oc5ccccc5)c(CO)c4)cc4ccccc4c2-3)cc1CO
InChIInChI=1S/C53H38O8/c54-31-40-27-34(21-25-46(40)52(56)60-42-13-3-1-4-14-42)19-23-38-29-36-11-7-9-17-44(36)48-49-45-18-10-8-12-37(45)30-39(51(49)59-33-58-50(38)48)24-20-35-22-26-47(41(28-35)32-55)53(57)61-43-15-5-2-6-16-43/h1-30,54-55H,31-33H2/b23-19-,24-20-
InChIKeyBHAKDJQYRGGHMR-SRPFLQSCSA-N
MW802.88 g/mol
LogP11.15
Rot. Bonds10

About phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate

phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate (PubChem CID 162498663) has the molecular formula C53H38O8 and a molecular weight of 802.88 g/mol. Its IUPAC name is phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate.

Molecular Properties

Compound Namephenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate
PubChem CID162498663
Molecular FormulaC53H38O8
Molecular Weight802.88 g/mol
Exact Mass802.26
IUPAC Namephenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(/C=C\c2cc3ccccc3c3c2OCOc2c(/C=C\c4ccc(C(=O)Oc5ccccc5)c(CO)c4)cc4ccccc4c2-3)cc1CO
InChIInChI=1S/C53H38O8/c54-31-40-27-34(21-25-46(40)52(56)60-42-13-3-1-4-14-42)19-23-38-29-36-11-7-9-17-44(36)48-49-45-18-10-8-12-37(45)30-39(51(49)59-33-58-50(38)48)24-20-35-22-26-47(41(28-35)32-55)53(57)61-43-15-5-2-6-16-43/h1-30,54-55H,31-33H2/b23-19-,24-20-
InChIKeyBHAKDJQYRGGHMR-SRPFLQSCSA-N
XLogP11.15
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
10,16-bis[(E)-2-(4-phenylphenyl)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-decaene
CID 162498649
3-[(Z)-2-[16-[(Z)-2-pyridin-3-ylethenyl]-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]pyridine
CID 162498627
10,23-bis[(E)-2-(4-methoxyphenyl)ethenyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3,5,7,9,14,16,18,23,25,27,29-tridecaene-13,20-dione;10,16-bis[(E)-2-(4-methoxyphenyl)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-decaene;[4-[(E)-2-[16-[(E)-2-[4-(4-methoxybenzoyl)oxycyclohexyl]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]cyclohexyl] 4-methoxybenzoate;[4-[(E)-2-[16-[(E)-2-[4-(4-methoxybenzoyl)oxyphenyl]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] 4-methoxybenzoate
CID 163895510
[4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol
CID 162498648
5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene
CID 166890091
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate
CID 162498616
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxy-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437741
phenyl 1-(4-fluorophenyl)naphthalene-2-carboxylate
CID 143110407
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437675

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate?
The IUPAC name of phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate (CID 162498663) is phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate.
What is the SMILES notation for phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate?
The canonical SMILES for phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate is O=C(Oc1ccccc1)c1ccc(/C=C\c2cc3ccccc3c3c2OCOc2c(/C=C\c4ccc(C(=O)Oc5ccccc5)c(CO)c4)cc4ccccc4c2-3)cc1CO.
What is the InChIKey of phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate?
The InChIKey is BHAKDJQYRGGHMR-SRPFLQSCSA-N. The full InChI is InChI=1S/C53H38O8/c54-31-40-27-34(21-25-46(40)52(56)60-42-13-3-1-4-14-42)19-23-38-29-36-11-7-9-17-44(36)48-49-45-18-10-8-12-37(45)30-39(51(49)59-33-58-50(38)48)24-20-35-22-26-47(41(28-35)32-55)53(57)61-43-15-5-2-6-16-43/h1-30,54-55H,31-33H2/b23-19-,24-20-.
What are the key properties of phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate?
phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate has a molecular weight of 802.88 g/mol, XLogP of 11.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(hydroxymethyl)-4-[(Z)-2-[16-[(Z)-2-[3-(hydroxymethyl)-4-phenoxycarbonylphenyl]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]benzoate is sourced from PubChem (CID 162498663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).