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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate

C74H56O14 — CID 161191163

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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate
SMILESC=CC(=O)OCOc1ccc(-c2ccc(C(=O)OC3COc4ccc5ccccc5c4-c4c(ccc5ccccc45)OC3)cc2)cc1.C=CC(=O)OCOc1ccc(C(=O)OC2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)cc1
InChIInChI=1S/C40H30O7.C34H26O7/c1-2-37(41)46-25-45-31-19-15-27(16-20-31)26-11-13-30(14-12-26)40(42)47-32-23-43-35-21-17-28-7-3-5-9-33(28)38(35)39-34-10-6-4-8-29(34)18-22-36(39)44-24-32;1-2-31(35)40-21-39-25-15-11-24(12-16-25)34(36)41-26-19-37-29-17-13-22-7-3-5-9-27(22)32(29)33-28-10-6-4-8-23(28)14-18-30(33)38-20-26/h2-22,32H,1,23-25H2;2-18,26H,1,19-21H2
InChIKeyUTSXJIZEWQMULB-UHFFFAOYSA-N
MW1169.25 g/mol
LogP15.11
Rot. Bonds13

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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate (PubChem CID 161191163) has the molecular formula C74H56O14 and a molecular weight of 1169.25 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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate
PubChem CID161191163
Molecular FormulaC74H56O14
Molecular Weight1169.25 g/mol
Exact Mass1168.37
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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate
SMILESC=CC(=O)OCOc1ccc(-c2ccc(C(=O)OC3COc4ccc5ccccc5c4-c4c(ccc5ccccc45)OC3)cc2)cc1.C=CC(=O)OCOc1ccc(C(=O)OC2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)cc1
InChIInChI=1S/C40H30O7.C34H26O7/c1-2-37(41)46-25-45-31-19-15-27(16-20-31)26-11-13-30(14-12-26)40(42)47-32-23-43-35-21-17-28-7-3-5-9-33(28)38(35)39-34-10-6-4-8-29(34)18-22-36(39)44-24-32;1-2-31(35)40-21-39-25-15-11-24(12-16-25)34(36)41-26-19-37-29-17-13-22-7-3-5-9-27(22)32(29)33-28-10-6-4-8-23(28)14-18-30(33)38-20-26/h2-22,32H,1,23-25H2;2-18,26H,1,19-21H2
InChIKeyUTSXJIZEWQMULB-UHFFFAOYSA-N
XLogP15.11
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.25
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate (CID 161191163) 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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate is C=CC(=O)OCOc1ccc(-c2ccc(C(=O)OC3COc4ccc5ccccc5c4-c4c(ccc5ccccc45)OC3)cc2)cc1.C=CC(=O)OCOc1ccc(C(=O)OC2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate?
The InChIKey is UTSXJIZEWQMULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O7.C34H26O7/c1-2-37(41)46-25-45-31-19-15-27(16-20-31)26-11-13-30(14-12-26)40(42)47-32-23-43-35-21-17-28-7-3-5-9-33(28)38(35)39-34-10-6-4-8-29(34)18-22-36(39)44-24-32;1-2-31(35)40-21-39-25-15-11-24(12-16-25)34(36)41-26-19-37-29-17-13-22-7-3-5-9-27(22)32(29)33-28-10-6-4-8-23(28)14-18-30(33)38-20-26/h2-22,32H,1,23-25H2;2-18,26H,1,19-21H2.
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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate has a molecular weight of 1169.25 g/mol, XLogP of 15.11, 13 rotatable bonds, 0 hydrogen bond donors, and 14 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-(prop-2-enoyloxymethoxy)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-(prop-2-enoyloxymethoxy)phenyl]benzoate is sourced from PubChem (CID 161191163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).