methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate

C19H32O7 — CID 10406957

IUPACmethyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate
SMILESC=C[C@](C)(CC/C=C(\C)C(=O)OC)O[C@@H]1OC[C@@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C19H32O7/c1-8-19(3,11-9-10-13(2)17(20)24-7)26-18-16(23-6)15(22-5)14(21-4)12-25-18/h8,10,14-16,18H,1,9,11-12H2,2-7H3/b13-10+/t14-,15+,16-,18+,19-/m1/s1
InChIKeyJNBBYYUBEHKZIP-OLBFLYGJSA-N
MW372.46 g/mol
LogP2.25
Rot. Bonds10

About methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate

methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate (PubChem CID 10406957) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate
PubChem CID10406957
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Namemethyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate
SMILESC=C[C@](C)(CC/C=C(\C)C(=O)OC)O[C@@H]1OC[C@@H](OC)[C@H](OC)[C@H]1OC
InChIInChI=1S/C19H32O7/c1-8-19(3,11-9-10-13(2)17(20)24-7)26-18-16(23-6)15(22-5)14(21-4)12-25-18/h8,10,14-16,18H,1,9,11-12H2,2-7H3/b13-10+/t14-,15+,16-,18+,19-/m1/s1
InChIKeyJNBBYYUBEHKZIP-OLBFLYGJSA-N
XLogP2.25
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Apodoa
CID 6438552
Capsianoside V
CID 14610543
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 155518504
(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
CID 23902356
Citrusoside A
CID 50901156
[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(3S,6E)-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-3-yl]oxyoxan-3-yl] acetate
CID 163185693
NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)-
CID 45359737
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate
CID 131751869
(2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
CID 118708429
(2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
CID 118708459
(2E,4R,6E,10Z,14S)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
CID 127029480
(6S)-trans-2,6-dimethyl-6-O-beta-quinovosyl-2,7-menthiafolic acid
CID 10314561

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate?
The IUPAC name of methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate (CID 10406957) is methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate.
What is the SMILES notation for methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate?
The canonical SMILES for methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate is C=C[C@](C)(CC/C=C(\C)C(=O)OC)O[C@@H]1OC[C@@H](OC)[C@H](OC)[C@H]1OC.
What is the InChIKey of methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate?
The InChIKey is JNBBYYUBEHKZIP-OLBFLYGJSA-N. The full InChI is InChI=1S/C19H32O7/c1-8-19(3,11-9-10-13(2)17(20)24-7)26-18-16(23-6)15(22-5)14(21-4)12-25-18/h8,10,14-16,18H,1,9,11-12H2,2-7H3/b13-10+/t14-,15+,16-,18+,19-/m1/s1.
What are the key properties of methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate?
methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate has a molecular weight of 372.46 g/mol, XLogP of 2.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate is sourced from PubChem (CID 10406957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).