[4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

C45H34O12 — CID 89117977

IUPAC[4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc4c3-c3c(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)cccc3O[C@H](C)CO4)cc2)cc1
InChIInChI=1S/C45H34O12/c1-27-26-52-36-6-4-8-38(56-44(48)30-14-22-34(23-15-30)54-42(46)28-10-18-32(50-2)19-11-28)40(36)41-37(53-27)7-5-9-39(41)57-45(49)31-16-24-35(25-17-31)55-43(47)29-12-20-33(51-3)21-13-29/h4-25,27H,26H2,1-3H3/t27-/m1/s1
InChIKeyFIOOOOMRZGJZGO-HHHXNRCGSA-N
MW766.75 g/mol
LogP8.41
Rot. Bonds10

About [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

[4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (PubChem CID 89117977) has the molecular formula C45H34O12 and a molecular weight of 766.75 g/mol. Its IUPAC name is [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
PubChem CID89117977
Molecular FormulaC45H34O12
Molecular Weight766.75 g/mol
Exact Mass766.21
IUPAC Name[4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc4c3-c3c(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)cccc3O[C@H](C)CO4)cc2)cc1
InChIInChI=1S/C45H34O12/c1-27-26-52-36-6-4-8-38(56-44(48)30-14-22-34(23-15-30)54-42(46)28-10-18-32(50-2)19-11-28)40(36)41-37(53-27)7-5-9-39(41)57-45(49)31-16-24-35(25-17-31)55-43(47)29-12-20-33(51-3)21-13-29/h4-25,27H,26H2,1-3H3/t27-/m1/s1
InChIKeyFIOOOOMRZGJZGO-HHHXNRCGSA-N
XLogP8.41
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (CID 89117977) is [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc4c3-c3c(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)cccc3O[C@H](C)CO4)cc2)cc1.
What is the InChIKey of [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The InChIKey is FIOOOOMRZGJZGO-HHHXNRCGSA-N. The full InChI is InChI=1S/C45H34O12/c1-27-26-52-36-6-4-8-38(56-44(48)30-14-22-34(23-15-30)54-42(46)28-10-18-32(50-2)19-11-28)40(36)41-37(53-27)7-5-9-39(41)57-45(49)31-16-24-35(25-17-31)55-43(47)29-12-20-33(51-3)21-13-29/h4-25,27H,26H2,1-3H3/t27-/m1/s1.
What are the key properties of [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
[4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate has a molecular weight of 766.75 g/mol, XLogP of 8.41, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 89117977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).