(4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol

C29H34O4S — CID 10322846

IUPAC(4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol
SMILESCOc1cc(/C=C\CC/C=C/C=C(\C)CCC(O)c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C29H34O4S/c1-21(16-17-24(30)28-20-23-14-10-11-15-27(23)34-28)12-8-6-5-7-9-13-22-18-25(31-2)29(33-4)26(19-22)32-3/h6,8-15,18-20,24,30H,5,7,16-17H2,1-4H3/b8-6+,13-9-,21-12+
InChIKeyUEWWIEPCQQKLQM-XYOINWQISA-N
MW478.65 g/mol
LogP7.74
Rot. Bonds12

About (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol

(4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol (PubChem CID 10322846) has the molecular formula C29H34O4S and a molecular weight of 478.65 g/mol. Its IUPAC name is (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol.

Molecular Properties

Compound Name(4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol
PubChem CID10322846
Molecular FormulaC29H34O4S
Molecular Weight478.65 g/mol
Exact Mass478.22
IUPAC Name(4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol
SMILESCOc1cc(/C=C\CC/C=C/C=C(\C)CCC(O)c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C29H34O4S/c1-21(16-17-24(30)28-20-23-14-10-11-15-27(23)34-28)12-8-6-5-7-9-13-22-18-25(31-2)29(33-4)26(19-22)32-3/h6,8-15,18-20,24,30H,5,7,16-17H2,1-4H3/b8-6+,13-9-,21-12+
InChIKeyUEWWIEPCQQKLQM-XYOINWQISA-N
XLogP7.74
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol?
The IUPAC name of (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol (CID 10322846) is (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol.
What is the SMILES notation for (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol?
The canonical SMILES for (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol is COc1cc(/C=C\CC/C=C/C=C(\C)CCC(O)c2cc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol?
The InChIKey is UEWWIEPCQQKLQM-XYOINWQISA-N. The full InChI is InChI=1S/C29H34O4S/c1-21(16-17-24(30)28-20-23-14-10-11-15-27(23)34-28)12-8-6-5-7-9-13-22-18-25(31-2)29(33-4)26(19-22)32-3/h6,8-15,18-20,24,30H,5,7,16-17H2,1-4H3/b8-6+,13-9-,21-12+.
What are the key properties of (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol?
(4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol has a molecular weight of 478.65 g/mol, XLogP of 7.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,10Z)-1-(1-benzothiophen-2-yl)-4-methyl-11-(3,4,5-trimethoxyphenyl)undeca-4,6,10-trien-1-ol is sourced from PubChem (CID 10322846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).