6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole

C50H76O8 — CID 59946444

About 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole

6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole (PubChem CID 59946444) has the molecular formula C50H76O8 and a molecular weight of 805.15 g/mol. Its IUPAC name is 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole.

Molecular Properties

• Compound Name: 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole
• PubChem CID: 59946444
• Molecular Formula: C50H76O8
• Molecular Weight: 805.15 g/mol
• Exact Mass: 804.55
• IUPAC Name: 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole
• SMILES: COC(CC1=C(C)C2(OC)OC(C)(C)OC2CC1(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(CC1=C(C)C2(OC)OC(C)(C)OC2CC1(C)C)OC
• InChI: InChI=1S/C50H76O8/c1-33(25-21-27-35(3)41(51-15)29-39-37(5)49(53-17)43(31-45(39,7)8)55-47(11,12)57-49)23-19-20-24-34(2)26-22-28-36(4)42(52-16)30-40-38(6)50(54-18)44(32-46(40,9)10)56-48(13,14)58-50/h19-28,41-44H,29-32H2,1-18H3/b20-19+,25-21+,26-22+,33-23+,34-24+,35-27+,36-28+
• InChIKey: OGPQZZFSHQXFEH-UNDSEWKUSA-N
• XLogP: 11.73
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.15
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole?

The IUPAC name of 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole (CID 59946444) is 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole.

What is the SMILES notation for 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole?

The canonical SMILES for 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole is COC(CC1=C(C)C2(OC)OC(C)(C)OC2CC1(C)C)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(CC1=C(C)C2(OC)OC(C)(C)OC2CC1(C)C)OC.

What is the InChIKey of 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole?

The InChIKey is OGPQZZFSHQXFEH-UNDSEWKUSA-N. The full InChI is InChI=1S/C50H76O8/c1-33(25-21-27-35(3)41(51-15)29-39-37(5)49(53-17)43(31-45(39,7)8)55-47(11,12)57-49)23-19-20-24-34(2)26-22-28-36(4)42(52-16)30-40-38(6)50(54-18)44(32-46(40,9)10)56-48(13,14)58-50/h19-28,41-44H,29-32H2,1-18H3/b20-19+,25-21+,26-22+,33-23+,34-24+,35-27+,36-28+.

What are the key properties of 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole?

6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole has a molecular weight of 805.15 g/mol, XLogP of 11.73, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E,5E,7E,9E,11E,13E,15E)-18-(3a-methoxy-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-yl)-2,17-dimethoxy-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole is sourced from PubChem (CID 59946444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).