(3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

C16H22O10 — CID 14543431

IUPAC(3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
SMILESO=C1OCC[C@@H]2C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2[C@H]1CO1
InChIInChI=1S/C16H22O10/c17-3-8-11(18)12(19)13(20)16(25-8)26-15-10(9-5-23-9)6-1-2-22-14(21)7(6)4-24-15/h4,6,8-13,15-20H,1-3,5H2/t6-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1
InChIKeyOTGGZHYFDGWERE-NRLQVXEQSA-N
MW374.34 g/mol
LogP-2.38
Rot. Bonds4

About (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

(3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (PubChem CID 14543431) has the molecular formula C16H22O10 and a molecular weight of 374.34 g/mol. Its IUPAC name is (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one.

Molecular Properties

Compound Name(3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID14543431
Molecular FormulaC16H22O10
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Name(3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
SMILESO=C1OCC[C@@H]2C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2[C@H]1CO1
InChIInChI=1S/C16H22O10/c17-3-8-11(18)12(19)13(20)16(25-8)26-15-10(9-5-23-9)6-1-2-22-14(21)7(6)4-24-15/h4,6,8-13,15-20H,1-3,5H2/t6-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1
InChIKeyOTGGZHYFDGWERE-NRLQVXEQSA-N
XLogP-2.38
TPSA147.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one with MolForge

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Related Compounds

(3S,4S,4aS)-4-ethenyl-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
CID 154497536
6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 72757252
2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(2S)-oxiran-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 10693414
(2S,3R,4S,5S,6R)-2-[[(1S,4aS,7S,7aS)-7-(hydroxymethyl)-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21123538
methyl 7-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163082426
5-ethenyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1,3-dione
CID 71585131
[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 154496630
(1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid
CID 57395335
[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate
CID 163004453
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 51399570
(1S,4aS,7R,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 129416153
(1S,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 100929403

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one?
The IUPAC name of (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (CID 14543431) is (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one.
What is the SMILES notation for (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one?
The canonical SMILES for (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one is O=C1OCC[C@@H]2C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2[C@H]1CO1.
What is the InChIKey of (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one?
The InChIKey is OTGGZHYFDGWERE-NRLQVXEQSA-N. The full InChI is InChI=1S/C16H22O10/c17-3-8-11(18)12(19)13(20)16(25-8)26-15-10(9-5-23-9)6-1-2-22-14(21)7(6)4-24-15/h4,6,8-13,15-20H,1-3,5H2/t6-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1.
What are the key properties of (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one?
(3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one has a molecular weight of 374.34 g/mol, XLogP of -2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one is sourced from PubChem (CID 14543431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).