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-trimethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole

C49H74O8 — CID 59966937

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-trimethyloctadeca-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-trimethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole (PubChem CID 59966937) has the molecular formula C49H74O8 and a molecular weight of 791.12 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-trimethyloctadeca-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-trimethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole
• PubChem CID: 59966937
• Molecular Formula: C49H74O8
• Molecular Weight: 791.12 g/mol
• Exact Mass: 790.54
• 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-trimethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole
• SMILES: COC(/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)CC1=C(C)C2(OC)OC(C)(C)OC2CC1(C)C
• InChI: InChI=1S/C49H74O8/c1-33(25-20-21-28-38(50-14)29-39-36(4)48(52-16)42(31-44(39,6)7)54-46(10,11)56-48)23-18-19-24-34(2)26-22-27-35(3)41(51-15)30-40-37(5)49(53-17)43(32-45(40,8)9)55-47(12,13)57-49/h18-28,38,41-43H,29-32H2,1-17H3/b19-18+,25-20+,26-22+,28-21+,33-23+,34-24+,35-27+
• InChIKey: HISCEFAMSGFINK-LMCBYRFUSA-N
• XLogP: 11.34
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.12
LogP ≤ 5	11.34
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-trimethyloctadeca-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-trimethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole (CID 59966937) 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-trimethyloctadeca-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-trimethyloctadeca-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-trimethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-7a-methoxy-2,2,5,5,7-pentamethyl-3a,4-dihydro-1,3-benzodioxole is COC(/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)CC1=C(C)C2(OC)OC(C)(C)OC2CC1(C)C.

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-trimethyloctadeca-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 HISCEFAMSGFINK-LMCBYRFUSA-N. The full InChI is InChI=1S/C49H74O8/c1-33(25-20-21-28-38(50-14)29-39-36(4)48(52-16)42(31-44(39,6)7)54-46(10,11)56-48)23-18-19-24-34(2)26-22-27-35(3)41(51-15)30-40-37(5)49(53-17)43(32-45(40,8)9)55-47(12,13)57-49/h18-28,38,41-43H,29-32H2,1-17H3/b19-18+,25-20+,26-22+,28-21+,33-23+,34-24+,35-27+.

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-trimethyloctadeca-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-trimethyloctadeca-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 791.12 g/mol, XLogP of 11.34, 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-trimethyloctadeca-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 59966937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).