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

C22H34O9 — CID 139249728

IUPACmethyl (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
SMILESCOC(=O)/C=C1\C[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)C=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H34O9/c1-13-17(31-21(5,6)29-13)11-16-9-15(10-18(25)26-7)19(28-14(2)24)22(27-8,30-16)20(3,4)12-23/h10,12-13,16-17,19H,9,11H2,1-8H3/b15-10+/t13-,16+,17-,19+,22-/m1/s1
InChIKeyZJQNUJMIPMBPPE-TUAFSIFISA-N
MW442.51 g/mol
LogP2.30
Rot. Bonds7

About 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

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 (PubChem CID 139249728) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID139249728
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C1\C[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)C=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H34O9/c1-13-17(31-21(5,6)29-13)11-16-9-15(10-18(25)26-7)19(28-14(2)24)22(27-8,30-16)20(3,4)12-23/h10,12-13,16-17,19H,9,11H2,1-8H3/b15-10+/t13-,16+,17-,19+,22-/m1/s1
InChIKeyZJQNUJMIPMBPPE-TUAFSIFISA-N
XLogP2.30
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C1\C[C@@H](C[C@H]2OC(C)(C)O[C@@H]2C)O[C@@](OC)(C(C)(C)C=O)[C@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is ZJQNUJMIPMBPPE-TUAFSIFISA-N. The full InChI is InChI=1S/C22H34O9/c1-13-17(31-21(5,6)29-13)11-16-9-15(10-18(25)26-7)19(28-14(2)24)22(27-8,30-16)20(3,4)12-23/h10,12-13,16-17,19H,9,11H2,1-8H3/b15-10+/t13-,16+,17-,19+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139249728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).