12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate

C39H30O6 — CID 123632895

IUPAC12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate
SMILESC=CC(O)Oc1ccc(-c2ccc(C(=O)OC3COc4ccc5ccccc5c4-c4c(ccc5ccccc45)OC3)cc2)cc1
InChIInChI=1S/C39H30O6/c1-2-36(40)44-30-19-15-26(16-20-30)25-11-13-29(14-12-25)39(41)45-31-23-42-34-21-17-27-7-3-5-9-32(27)37(34)38-33-10-6-4-8-28(33)18-22-35(38)43-24-31/h2-22,31,36,40H,1,23-24H2
InChIKeyBDFYZIIJMCTHNK-UHFFFAOYSA-N
MW594.66 g/mol
LogP8.21
Rot. Bonds6

About 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate

12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate (PubChem CID 123632895) has the molecular formula C39H30O6 and a molecular weight of 594.66 g/mol. Its IUPAC name is 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate.

Molecular Properties

Compound Name12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate
PubChem CID123632895
Molecular FormulaC39H30O6
Molecular Weight594.66 g/mol
Exact Mass594.20
IUPAC Name12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate
SMILESC=CC(O)Oc1ccc(-c2ccc(C(=O)OC3COc4ccc5ccccc5c4-c4c(ccc5ccccc45)OC3)cc2)cc1
InChIInChI=1S/C39H30O6/c1-2-36(40)44-30-19-15-26(16-20-30)25-11-13-29(14-12-25)39(41)45-31-23-42-34-21-17-27-7-3-5-9-32(27)37(34)38-33-10-6-4-8-28(33)18-22-35(38)43-24-31/h2-22,31,36,40H,1,23-24H2
InChIKeyBDFYZIIJMCTHNK-UHFFFAOYSA-N
XLogP8.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate?
The IUPAC name of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate (CID 123632895) is 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate.
What is the SMILES notation for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate?
The canonical SMILES for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate is C=CC(O)Oc1ccc(-c2ccc(C(=O)OC3COc4ccc5ccccc5c4-c4c(ccc5ccccc45)OC3)cc2)cc1.
What is the InChIKey of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate?
The InChIKey is BDFYZIIJMCTHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O6/c1-2-36(40)44-30-19-15-26(16-20-30)25-11-13-29(14-12-25)39(41)45-31-23-42-34-21-17-27-7-3-5-9-32(27)37(34)38-33-10-6-4-8-28(33)18-22-35(38)43-24-31/h2-22,31,36,40H,1,23-24H2.
What are the key properties of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate?
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate has a molecular weight of 594.66 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate is sourced from PubChem (CID 123632895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).