(6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate

C49H60O4 — CID 123298016

IUPAC(6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate
SMILESCOc1cc2c(cc1OC)C(OC(C)=O)C1C(C2)C2CC3CC4CC5CC6CC7CCC8CC9CC1C1C2C2C3C4C3C5C6C4C7C8C5C9C1C2C3C45
InChIInChI=1S/C49H60O4/c1-16(50)53-49-25-15-30(52-3)29(51-2)14-19(25)11-26-27-12-24-10-22-9-21-8-20-6-17-4-5-18-7-23-13-28(38(26)49)40-39(27)44-36(24)35(22)43-34(21)33(20)41-31(17)32(18)42-37(23)45(40)48(44)47(43)46(41)42/h14-15,17-18,20-24,26-28,31-49H,4-13H2,1-3H3
InChIKeyHCERGZSFHXQDBL-UHFFFAOYSA-N
MW713.01 g/mol
LogP8.82
Rot. Bonds3

About (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate

(6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate (PubChem CID 123298016) has the molecular formula C49H60O4 and a molecular weight of 713.01 g/mol. Its IUPAC name is (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate.

Molecular Properties

Compound Name(6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate
PubChem CID123298016
Molecular FormulaC49H60O4
Molecular Weight713.01 g/mol
Exact Mass712.45
IUPAC Name(6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate
SMILESCOc1cc2c(cc1OC)C(OC(C)=O)C1C(C2)C2CC3CC4CC5CC6CC7CCC8CC9CC1C1C2C2C3C4C3C5C6C4C7C8C5C9C1C2C3C45
InChIInChI=1S/C49H60O4/c1-16(50)53-49-25-15-30(52-3)29(51-2)14-19(25)11-26-27-12-24-10-22-9-21-8-20-6-17-4-5-18-7-23-13-28(38(26)49)40-39(27)44-36(24)35(22)43-34(21)33(20)41-31(17)32(18)42-37(23)45(40)48(44)47(43)46(41)42/h14-15,17-18,20-24,26-28,31-49H,4-13H2,1-3H3
InChIKeyHCERGZSFHXQDBL-UHFFFAOYSA-N
XLogP8.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.01
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate?
The IUPAC name of (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate (CID 123298016) is (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate.
What is the SMILES notation for (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate?
The canonical SMILES for (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate is COc1cc2c(cc1OC)C(OC(C)=O)C1C(C2)C2CC3CC4CC5CC6CC7CCC8CC9CC1C1C2C2C3C4C3C5C6C4C7C8C5C9C1C2C3C45.
What is the InChIKey of (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate?
The InChIKey is HCERGZSFHXQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60O4/c1-16(50)53-49-25-15-30(52-3)29(51-2)14-19(25)11-26-27-12-24-10-22-9-21-8-20-6-17-4-5-18-7-23-13-28(38(26)49)40-39(27)44-36(24)35(22)43-34(21)33(20)41-31(17)32(18)42-37(23)45(40)48(44)47(43)46(41)42/h14-15,17-18,20-24,26-28,31-49H,4-13H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate?
(6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate has a molecular weight of 713.01 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate is sourced from PubChem (CID 123298016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).