(3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one

C15H26O12 — CID 101205503

IUPAC(3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one
SMILESC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1
InChIInChI=1S/C15H26O12/c1-4(16)8(17)11(20)9(18)5-2-6(14(23)26-5)25-3-7-10(19)12(21)13(22)15(24)27-7/h4-13,15-22,24H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10-,11-,12+,13-,15?/m1/s1
InChIKeyJUSXIPYVWSENMK-VDHRGQJASA-N
MW398.36 g/mol
LogP-5.05
Rot. Bonds7

About (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one

(3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one (PubChem CID 101205503) has the molecular formula C15H26O12 and a molecular weight of 398.36 g/mol. Its IUPAC name is (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one
PubChem CID101205503
Molecular FormulaC15H26O12
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name(3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one
SMILESC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1
InChIInChI=1S/C15H26O12/c1-4(16)8(17)11(20)9(18)5-2-6(14(23)26-5)25-3-7-10(19)12(21)13(22)15(24)27-7/h4-13,15-22,24H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10-,11-,12+,13-,15?/m1/s1
InChIKeyJUSXIPYVWSENMK-VDHRGQJASA-N
XLogP-5.05
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500398.36
LogP ≤ 5-5.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one with MolForge

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Related Compounds

(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid
CID 163193995
(2S,3R,4R,5R)-5-(methylsulfanyloxymethyl)oxolane-2,3,4-triol
CID 69405566
(2S,3S,4S,5S,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol
CID 26176683
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91854285
(3S,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91846624
(2R,3S,4S,5R,6S)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 162942189
(3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 22524354
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91855345
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91851676
(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 93481369

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one?
The IUPAC name of (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one (CID 101205503) is (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one?
The canonical SMILES for (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one is C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1.
What is the InChIKey of (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one?
The InChIKey is JUSXIPYVWSENMK-VDHRGQJASA-N. The full InChI is InChI=1S/C15H26O12/c1-4(16)8(17)11(20)9(18)5-2-6(14(23)26-5)25-3-7-10(19)12(21)13(22)15(24)27-7/h4-13,15-22,24H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10-,11-,12+,13-,15?/m1/s1.
What are the key properties of (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one?
(3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one has a molecular weight of 398.36 g/mol, XLogP of -5.05, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one is sourced from PubChem (CID 101205503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).