[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate

C21H34O7 — CID 59566113

IUPAC[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(C)CC)O[C@@]1(OC)C(C)(C)C=O
InChIInChI=1S/C21H34O7/c1-8-14(3)10-16-11-15(12-18(24)25-6)19(27-17(23)9-2)21(26-7,28-16)20(4,5)13-22/h12-14,16,19H,8-11H2,1-7H3/b15-12+/t14?,16-,19+,21-/m1/s1
InChIKeyGLTZIQGJERADGJ-IHGWCYSGSA-N
MW398.50 g/mol
LogP3.20
Rot. Bonds9

About [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate

[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate (PubChem CID 59566113) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
PubChem CID59566113
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(C)CC)O[C@@]1(OC)C(C)(C)C=O
InChIInChI=1S/C21H34O7/c1-8-14(3)10-16-11-15(12-18(24)25-6)19(27-17(23)9-2)21(26-7,28-16)20(4,5)13-22/h12-14,16,19H,8-11H2,1-7H3/b15-12+/t14?,16-,19+,21-/m1/s1
InChIKeyGLTZIQGJERADGJ-IHGWCYSGSA-N
XLogP3.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate
CID 76685143
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(4E,6E,9Z)-3-acetyloxy-8-(acetyloxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]-2-methoxy-4-oxopyran-3-yl]oxan-2-yl]methyl acetate
CID 76326792
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
CID 11248280
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)-6-prop-2-enyloxan-3-yl] octanoate
CID 11374017
[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 59116779
methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
CID 71697802
(2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
CID 134939966
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-2-(2-methyl-1-oxopropan-2-yl)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 139249728
[(2S,3S,4E,6S)-6-[(2S)-2,3-dihydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 139249744
methyl 9-[(E)-4-[2,2-dimethyl-7-[[3-(3-oxobutan-2-yl)oxiran-2-yl]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 21596480
(8E,12E)-7-acetoxy-3,6-bis(1-ethoxyethoxy)-6,10,12-trimethyl-14-oxotetradeca-8,12-dien-11-olide
CID 22185919
CID 58932795
CID 58932795

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate?
The IUPAC name of [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate (CID 59566113) is [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate?
The canonical SMILES for [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate is CCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(C)CC)O[C@@]1(OC)C(C)(C)C=O.
What is the InChIKey of [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate?
The InChIKey is GLTZIQGJERADGJ-IHGWCYSGSA-N. The full InChI is InChI=1S/C21H34O7/c1-8-14(3)10-16-11-15(12-18(24)25-6)19(27-17(23)9-2)21(26-7,28-16)20(4,5)13-22/h12-14,16,19H,8-11H2,1-7H3/b15-12+/t14?,16-,19+,21-/m1/s1.
What are the key properties of [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate?
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate has a molecular weight of 398.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate is sourced from PubChem (CID 59566113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).