methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate

C20H30O9 — CID 89013818

IUPACmethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](O)CO)O[C@@](OC)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H30O9/c1-13(23)28-18-14(10-17(25)26-4)9-16(11-15(24)12-22)29-20(18,27-5)19(2,3)7-6-8-21/h6-8,10,15-16,18,22,24H,9,11-12H2,1-5H3/b7-6+,14-10+/t15-,16+,18+,20-/m1/s1
InChIKeyPLVKHMDIMJLORI-CVGIEVACSA-N
MW414.45 g/mol
LogP0.67
Rot. Bonds9

About methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate (PubChem CID 89013818) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
PubChem CID89013818
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](O)CO)O[C@@](OC)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H30O9/c1-13(23)28-18-14(10-17(25)26-4)9-16(11-15(24)12-22)29-20(18,27-5)19(2,3)7-6-8-21/h6-8,10,15-16,18,22,24H,9,11-12H2,1-5H3/b7-6+,14-10+/t15-,16+,18+,20-/m1/s1
InChIKeyPLVKHMDIMJLORI-CVGIEVACSA-N
XLogP0.67
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
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-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]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-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate (CID 89013818) is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate is COC(=O)/C=C1\C[C@@H](C[C@@H](O)CO)O[C@@](OC)(C(C)(C)/C=C/C=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
The InChIKey is PLVKHMDIMJLORI-CVGIEVACSA-N. The full InChI is InChI=1S/C20H30O9/c1-13(23)28-18-14(10-17(25)26-4)9-16(11-15(24)12-22)29-20(18,27-5)19(2,3)7-6-8-21/h6-8,10,15-16,18,22,24H,9,11-12H2,1-5H3/b7-6+,14-10+/t15-,16+,18+,20-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate has a molecular weight of 414.45 g/mol, XLogP of 0.67, 9 rotatable bonds, 2 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-6-[(2R)-2,3-dihydroxypropyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate is sourced from PubChem (CID 89013818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).