(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate

C31H36O8 — CID 102004694

IUPAC(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(OC(=O)c1ccccc1)C(C)C(C)C2
InChIInChI=1S/C31H36O8/c1-17-14-20-15-22(33-3)27(35-5)29(37-7)24(20)25-21(16-23(34-4)28(36-6)30(25)38-8)26(18(17)2)39-31(32)19-12-10-9-11-13-19/h9-13,15-18,26H,14H2,1-8H3
InChIKeyWYLGJYYEEZHUJZ-UHFFFAOYSA-N
MW536.62 g/mol
LogP6.13
Rot. Bonds8

About (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate

(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate (PubChem CID 102004694) has the molecular formula C31H36O8 and a molecular weight of 536.62 g/mol. Its IUPAC name is (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate.

Molecular Properties

Compound Name(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
PubChem CID102004694
Molecular FormulaC31H36O8
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Name(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(OC(=O)c1ccccc1)C(C)C(C)C2
InChIInChI=1S/C31H36O8/c1-17-14-20-15-22(33-3)27(35-5)29(37-7)24(20)25-21(16-23(34-4)28(36-6)30(25)38-8)26(18(17)2)39-31(32)19-12-10-9-11-13-19/h9-13,15-18,26H,14H2,1-8H3
InChIKeyWYLGJYYEEZHUJZ-UHFFFAOYSA-N
XLogP6.13
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate?
The IUPAC name of (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate (CID 102004694) is (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate.
What is the SMILES notation for (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate?
The canonical SMILES for (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate is COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(OC(=O)c1ccccc1)C(C)C(C)C2.
What is the InChIKey of (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate?
The InChIKey is WYLGJYYEEZHUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O8/c1-17-14-20-15-22(33-3)27(35-5)29(37-7)24(20)25-21(16-23(34-4)28(36-6)30(25)38-8)26(18(17)2)39-31(32)19-12-10-9-11-13-19/h9-13,15-18,26H,14H2,1-8H3.
What are the key properties of (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate?
(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate has a molecular weight of 536.62 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate is sourced from PubChem (CID 102004694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).