(4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol

C48H54O — CID 144696760

About (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol

(4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol (PubChem CID 144696760) has the molecular formula C48H54O and a molecular weight of 646.96 g/mol. Its IUPAC name is (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol.

Molecular Properties

• Compound Name: (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol
• PubChem CID: 144696760
• Molecular Formula: C48H54O
• Molecular Weight: 646.96 g/mol
• Exact Mass: 646.42
• IUPAC Name: (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol
• SMILES: C=C(/C=C1\C(=C)c2ccc(-c3cccc4cc(C(C)(C)C)cc5ccc(cc3)c(C)c45)cc2C1(C)C)C(/C=C(CC)\C(O)=C\CCC)=C/C
• InChI: InChI=1S/C48H54O/c1-12-15-19-45(49)35(14-3)27-34(13-2)31(4)26-43-33(6)42-25-24-38(30-44(42)48(43,10)11)37-17-16-18-39-28-41(47(7,8)9)29-40-23-21-36(20-22-37)32(5)46(39)40/h13,16-30,49H,4,6,12,14-15H2,1-3,5,7-11H3/b17-16-,18-16-,22-20-,34-13+,35-27-,36-20-,37-17+,37-22+,39-18-,43-26+,45-19-
• InChIKey: RMNDLQZGBOAAPH-JSDIZTJSSA-N
• XLogP: 14.14
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.96
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol?

The IUPAC name of (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol (CID 144696760) is (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol.

What is the SMILES notation for (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol?

The canonical SMILES for (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol is C=C(/C=C1\C(=C)c2ccc(-c3cccc4cc(C(C)(C)C)cc5ccc(cc3)c(C)c45)cc2C1(C)C)C(/C=C(CC)\C(O)=C\CCC)=C/C.

What is the InChIKey of (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol?

The InChIKey is RMNDLQZGBOAAPH-JSDIZTJSSA-N. The full InChI is InChI=1S/C48H54O/c1-12-15-19-45(49)35(14-3)27-34(13-2)31(4)26-43-33(6)42-25-24-38(30-44(42)48(43,10)11)37-17-16-18-39-28-41(47(7,8)9)29-40-23-21-36(20-22-37)32(5)46(39)40/h13,16-30,49H,4,6,12,14-15H2,1-3,5,7-11H3/b17-16-,18-16-,22-20-,34-13+,35-27-,36-20-,37-17+,37-22+,39-18-,43-26+,45-19-.

What are the key properties of (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol?

(4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol has a molecular weight of 646.96 g/mol, XLogP of 14.14, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6Z,8E)-8-[(3Z)-3-[6-(6-tert-butyl-15-methyl-12-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-1,1-dimethyl-3-methylideneinden-2-ylidene]prop-1-en-2-yl]-6-ethyldeca-4,6,8-trien-5-ol is sourced from PubChem (CID 144696760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).