ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate

C18H30O5 — CID 70676560

IUPACethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate
SMILESC=CC[C@@H](OCOC)[C@H](C)C(O)C/C=C(C)/C=C/C(=O)OCC
InChIInChI=1S/C18H30O5/c1-6-8-17(23-13-21-5)15(4)16(19)11-9-14(3)10-12-18(20)22-7-2/h6,9-10,12,15-17,19H,1,7-8,11,13H2,2-5H3/b12-10+,14-9+/t15-,16?,17-/m1/s1
InChIKeyWJRYQWSUWTYGBU-BXHSKRNBSA-N
MW326.43 g/mol
LogP3.00
Rot. Bonds12

About ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate

ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate (PubChem CID 70676560) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate
PubChem CID70676560
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Nameethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate
SMILESC=CC[C@@H](OCOC)[C@H](C)C(O)C/C=C(C)/C=C/C(=O)OCC
InChIInChI=1S/C18H30O5/c1-6-8-17(23-13-21-5)15(4)16(19)11-9-14(3)10-12-18(20)22-7-2/h6,9-10,12,15-17,19H,1,7-8,11,13H2,2-5H3/b12-10+,14-9+/t15-,16?,17-/m1/s1
InChIKeyWJRYQWSUWTYGBU-BXHSKRNBSA-N
XLogP3.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

16-Desmethyldictyostatin
CID 11295339
(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44593440
Macrolactin U
CID 25188765
Chaxalactin B
CID 54671552
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733269
(3E,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733270
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16739315
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431124
Chaxalactin C
CID 54671553
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733578
chaxalactin A, (rel)-
CID 54671551
Atacamycin A
CID 56834469

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate?
The IUPAC name of ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate (CID 70676560) is ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate.
What is the SMILES notation for ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate?
The canonical SMILES for ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate is C=CC[C@@H](OCOC)[C@H](C)C(O)C/C=C(C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate?
The InChIKey is WJRYQWSUWTYGBU-BXHSKRNBSA-N. The full InChI is InChI=1S/C18H30O5/c1-6-8-17(23-13-21-5)15(4)16(19)11-9-14(3)10-12-18(20)22-7-2/h6,9-10,12,15-17,19H,1,7-8,11,13H2,2-5H3/b12-10+,14-9+/t15-,16?,17-/m1/s1.
What are the key properties of ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate?
ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate has a molecular weight of 326.43 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate is sourced from PubChem (CID 70676560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).