ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate

C16H28O5 — CID 70676558

IUPACethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/C[C@H](O)[C@@H](C)[C@@H](C)OCOC
InChIInChI=1S/C16H28O5/c1-6-20-16(18)10-8-12(2)7-9-15(17)13(3)14(4)21-11-19-5/h7-8,10,13-15,17H,6,9,11H2,1-5H3/b10-8+,12-7+/t13-,14+,15-/m0/s1
InChIKeyLASOSSRIAGCLQE-OOIRRFJISA-N
MW300.40 g/mol
LogP2.45
Rot. Bonds10

About ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate

ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate (PubChem CID 70676558) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate
PubChem CID70676558
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Nameethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/C[C@H](O)[C@@H](C)[C@@H](C)OCOC
InChIInChI=1S/C16H28O5/c1-6-20-16(18)10-8-12(2)7-9-15(17)13(3)14(4)21-11-19-5/h7-8,10,13-15,17H,6,9,11H2,1-5H3/b10-8+,12-7+/t13-,14+,15-/m0/s1
InChIKeyLASOSSRIAGCLQE-OOIRRFJISA-N
XLogP2.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.45
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one
CID 155535066
Macrolactin U
CID 25188765
Chaxalactin B
CID 54671552
CID 6444600
CID 6444600
(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
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
Cineromycin B
CID 11220127
chaxalactin A, (rel)-
CID 54671551
Atacamycin A
CID 56834469
(2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
CID 11132920

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate (CID 70676558) is ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/C[C@H](O)[C@@H](C)[C@@H](C)OCOC.
What is the InChIKey of ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate?
The InChIKey is LASOSSRIAGCLQE-OOIRRFJISA-N. The full InChI is InChI=1S/C16H28O5/c1-6-20-16(18)10-8-12(2)7-9-15(17)13(3)14(4)21-11-19-5/h7-8,10,13-15,17H,6,9,11H2,1-5H3/b10-8+,12-7+/t13-,14+,15-/m0/s1.
What are the key properties of ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate?
ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate has a molecular weight of 300.40 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate is sourced from PubChem (CID 70676558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).