[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate

C23H34O11 — CID 162998569

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate
SMILESC=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC(=O)[C@@H](C)CCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H34O11/c1-11(16(26)9-15-13(3)22(30)33-17(15)8-12(2)24)6-5-7-31-23-21(29)20(28)19(27)18(34-23)10-32-14(4)25/h11,15,17-21,23,27-29H,3,5-10H2,1-2,4H3/t11-,15+,17+,18+,19+,20-,21+,23+/m0/s1
InChIKeyVPXNYABMLVFZMO-JYKNEAPQSA-N
MW486.51 g/mol
LogP-0.17
Rot. Bonds12

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate (PubChem CID 162998569) has the molecular formula C23H34O11 and a molecular weight of 486.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate
PubChem CID162998569
Molecular FormulaC23H34O11
Molecular Weight486.51 g/mol
Exact Mass486.21
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate
SMILESC=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC(=O)[C@@H](C)CCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H34O11/c1-11(16(26)9-15-13(3)22(30)33-17(15)8-12(2)24)6-5-7-31-23-21(29)20(28)19(27)18(34-23)10-32-14(4)25/h11,15,17-21,23,27-29H,3,5-10H2,1-2,4H3/t11-,15+,17+,18+,19+,20-,21+,23+/m0/s1
InChIKeyVPXNYABMLVFZMO-JYKNEAPQSA-N
XLogP-0.17
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate (CID 162998569) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate is C=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC(=O)[C@@H](C)CCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate?
The InChIKey is VPXNYABMLVFZMO-JYKNEAPQSA-N. The full InChI is InChI=1S/C23H34O11/c1-11(16(26)9-15-13(3)22(30)33-17(15)8-12(2)24)6-5-7-31-23-21(29)20(28)19(27)18(34-23)10-32-14(4)25/h11,15,17-21,23,27-29H,3,5-10H2,1-2,4H3/t11-,15+,17+,18+,19+,20-,21+,23+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate has a molecular weight of 486.51 g/mol, XLogP of -0.17, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162998569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).