(4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol

C24H32O4S — CID 86759394

IUPAC(4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol
SMILESCC/C(=C\C=C\C(O)(CC)CC)c1csc(COc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C24H32O4S/c1-4-18(8-7-11-24(27,5-2)6-3)21-13-23(29-17-21)16-28-22-10-9-19(14-25)20(12-22)15-26/h7-13,17,25-27H,4-6,14-16H2,1-3H3/b11-7+,18-8+
InChIKeyOUPLEBHDHHTEQC-BTSJBCBBSA-N
MW416.58 g/mol
LogP5.21
Rot. Bonds11

About (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol

(4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol (PubChem CID 86759394) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol
PubChem CID86759394
Molecular FormulaC24H32O4S
Molecular Weight416.58 g/mol
Exact Mass416.20
IUPAC Name(4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol
SMILESCC/C(=C\C=C\C(O)(CC)CC)c1csc(COc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C24H32O4S/c1-4-18(8-7-11-24(27,5-2)6-3)21-13-23(29-17-21)16-28-22-10-9-19(14-25)20(12-22)15-26/h7-13,17,25-27H,4-6,14-16H2,1-3H3/b11-7+,18-8+
InChIKeyOUPLEBHDHHTEQC-BTSJBCBBSA-N
XLogP5.21
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol?
The IUPAC name of (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol (CID 86759394) is (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol.
What is the SMILES notation for (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol?
The canonical SMILES for (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol is CC/C(=C\C=C\C(O)(CC)CC)c1csc(COc2ccc(CO)c(CO)c2)c1.
What is the InChIKey of (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol?
The InChIKey is OUPLEBHDHHTEQC-BTSJBCBBSA-N. The full InChI is InChI=1S/C24H32O4S/c1-4-18(8-7-11-24(27,5-2)6-3)21-13-23(29-17-21)16-28-22-10-9-19(14-25)20(12-22)15-26/h7-13,17,25-27H,4-6,14-16H2,1-3H3/b11-7+,18-8+.
What are the key properties of (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol?
(4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol has a molecular weight of 416.58 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol is sourced from PubChem (CID 86759394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).