2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane

C23H40O6 — CID 145368461

IUPAC2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane
SMILESCCC(OC)C(C)C1OC1CC/C=C/C=C(\C)C1OC(OC)C(OC)CC1OC
InChIInChI=1S/C23H40O6/c1-8-17(24-4)16(3)22-18(28-22)13-11-9-10-12-15(2)21-19(25-5)14-20(26-6)23(27-7)29-21/h9-10,12,16-23H,8,11,13-14H2,1-7H3/b10-9+,15-12+
InChIKeyXTKRJRROTCYHOR-MKQCFFQWSA-N
MW412.57 g/mol
LogP3.89
Rot. Bonds12

About 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane

2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane (PubChem CID 145368461) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane.

Molecular Properties

Compound Name2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane
PubChem CID145368461
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane
SMILESCCC(OC)C(C)C1OC1CC/C=C/C=C(\C)C1OC(OC)C(OC)CC1OC
InChIInChI=1S/C23H40O6/c1-8-17(24-4)16(3)22-18(28-22)13-11-9-10-12-15(2)21-19(25-5)14-20(26-6)23(27-7)29-21/h9-10,12,16-23H,8,11,13-14H2,1-7H3/b10-9+,15-12+
InChIKeyXTKRJRROTCYHOR-MKQCFFQWSA-N
XLogP3.89
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 131751899
[(1S,2R,4R,5Z,7E,11R,12S)-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-5-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-dien-4-yl] acetate
CID 16125725
2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
CID 23629186
(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane
CID 46855104
(2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol
CID 134939988
(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol
CID 134982262
Nicotabacoside D
CID 163203587
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
CID 11520764
6-Nonylcyclohex-2-en-1-yl beta-D-glucopyranoside
CID 165349226
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,6S)-6-nonylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
CID 162937063
(3R,4S,5S,6S)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 58942702
2-(4-Hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59904345

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane?
The IUPAC name of 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane (CID 145368461) is 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane.
What is the SMILES notation for 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane?
The canonical SMILES for 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane is CCC(OC)C(C)C1OC1CC/C=C/C=C(\C)C1OC(OC)C(OC)CC1OC.
What is the InChIKey of 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane?
The InChIKey is XTKRJRROTCYHOR-MKQCFFQWSA-N. The full InChI is InChI=1S/C23H40O6/c1-8-17(24-4)16(3)22-18(28-22)13-11-9-10-12-15(2)21-19(25-5)14-20(26-6)23(27-7)29-21/h9-10,12,16-23H,8,11,13-14H2,1-7H3/b10-9+,15-12+.
What are the key properties of 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane?
2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane has a molecular weight of 412.57 g/mol, XLogP of 3.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethoxy-6-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]oxane is sourced from PubChem (CID 145368461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).