(4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one

C19H29NO4S — CID 101061314

IUPAC(4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one
SMILESCCOC(C)c1nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)CC)OC)cs1
InChIInChI=1S/C19H29NO4S/c1-7-16(21)11-18(23-6)13(3)17(22-5)10-9-15-12-25-19(20-15)14(4)24-8-2/h9-14,17H,7-8H2,1-6H3/b10-9+,18-11+/t13-,14?,17+/m1/s1
InChIKeyWCIFMSZTIFRFEB-RRYKFHKCSA-N
MW367.51 g/mol
LogP4.41
Rot. Bonds11

About (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one

(4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one (PubChem CID 101061314) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one.

Molecular Properties

Compound Name(4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one
PubChem CID101061314
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name(4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one
SMILESCCOC(C)c1nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)CC)OC)cs1
InChIInChI=1S/C19H29NO4S/c1-7-16(21)11-18(23-6)13(3)17(22-5)10-9-15-12-25-19(20-15)14(4)24-8-2/h9-14,17H,7-8H2,1-6H3/b10-9+,18-11+/t13-,14?,17+/m1/s1
InChIKeyWCIFMSZTIFRFEB-RRYKFHKCSA-N
XLogP4.41
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium
CID 59943982
methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 10789078
(2E,4R,5S,6E)-7-[2-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienamide
CID 23242186
methyl (2E,4R,5S,6E)-7-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 10835304
3,5-dimethoxy-4-methyl-7-[2-[2-[4-(3-propan-2-yloxiran-2-yl)but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
CID 162926102
(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
CID 162926103
methyl 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
CID 78992497
methyl 3,5-dimethoxy-4-methyl-7-[2-(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 85162472
methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 10550272
methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 101040932
(E,3R,4S)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
CID 11152306
(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
CID 11187226

Frequently Asked Questions

What is the IUPAC name of (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one?
The IUPAC name of (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one (CID 101061314) is (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one.
What is the SMILES notation for (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one?
The canonical SMILES for (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one is CCOC(C)c1nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)CC)OC)cs1.
What is the InChIKey of (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one?
The InChIKey is WCIFMSZTIFRFEB-RRYKFHKCSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-7-16(21)11-18(23-6)13(3)17(22-5)10-9-15-12-25-19(20-15)14(4)24-8-2/h9-14,17H,7-8H2,1-6H3/b10-9+,18-11+/t13-,14?,17+/m1/s1.
What are the key properties of (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one?
(4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one has a molecular weight of 367.51 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one is sourced from PubChem (CID 101061314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).