(2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one

C18H30O9 — CID 132552090

IUPAC(2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](O)[C@@H]1O)[C@@H]1CC(OC)=CC(=O)O1
InChIInChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3/t11-,12-,13+,15+,16-,17+,18+/m0/s1
InChIKeyGFAFERGPIWWHDJ-CYGVFTLASA-N
MW390.43 g/mol
LogP-0.14
Rot. Bonds9

About (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one

(2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 132552090) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID132552090
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name(2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](O)[C@@H]1O)[C@@H]1CC(OC)=CC(=O)O1
InChIInChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3/t11-,12-,13+,15+,16-,17+,18+/m0/s1
InChIKeyGFAFERGPIWWHDJ-CYGVFTLASA-N
XLogP-0.14
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one (CID 132552090) is (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one is CCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](O)[C@@H]1O)[C@@H]1CC(OC)=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is GFAFERGPIWWHDJ-CYGVFTLASA-N. The full InChI is InChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3/t11-,12-,13+,15+,16-,17+,18+/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
(2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 390.43 g/mol, XLogP of -0.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 132552090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).