(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one

C14H22O8 — CID 100956118

IUPAC(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one
SMILESC[C@@H](C[C@H]1CC=CC(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H22O8/c1-7(5-8-3-2-4-10(16)21-8)20-14-13(19)12(18)11(17)9(6-15)22-14/h2,4,7-9,11-15,17-19H,3,5-6H2,1H3/t7-,8+,9+,11+,12-,13+,14+/m0/s1
InChIKeyPVELSPIMHJCNLK-LRBFLHOCSA-N
MW318.32 g/mol
LogP-1.55
Rot. Bonds5

About (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one

(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one (PubChem CID 100956118) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one
PubChem CID100956118
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one
SMILESC[C@@H](C[C@H]1CC=CC(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H22O8/c1-7(5-8-3-2-4-10(16)21-8)20-14-13(19)12(18)11(17)9(6-15)22-14/h2,4,7-9,11-15,17-19H,3,5-6H2,1H3/t7-,8+,9+,11+,12-,13+,14+/m0/s1
InChIKeyPVELSPIMHJCNLK-LRBFLHOCSA-N
XLogP-1.55
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

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CID 10461942
ascaroside C9
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Npc15343
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alpha-Crocetin glucosyl ester
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1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
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Capsianoside I
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Ranunculin
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Glycosyl-4,4'-diaponeurosporenoate
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Crocetin diglucosyl ester
CID 25244294
Capsianoside IV
CID 131751076
Osmundalin
CID 5249536
(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-Pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one
CID 56776281

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one (CID 100956118) is (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one is C[C@@H](C[C@H]1CC=CC(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one?
The InChIKey is PVELSPIMHJCNLK-LRBFLHOCSA-N. The full InChI is InChI=1S/C14H22O8/c1-7(5-8-3-2-4-10(16)21-8)20-14-13(19)12(18)11(17)9(6-15)22-14/h2,4,7-9,11-15,17-19H,3,5-6H2,1H3/t7-,8+,9+,11+,12-,13+,14+/m0/s1.
What are the key properties of (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one?
(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one has a molecular weight of 318.32 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 100956118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).