(3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one

C18H32O16 — CID 101014471

IUPAC(3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@]1(CO)O[C@H](CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)3-31-17(5-21)16(30)14(28)10(34-17)4-32-18(6-22)15(29)13(27)9(2-20)33-18/h8-16,19-22,24-30H,1-6H2/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1
InChIKeyQSNCAONQDISIPF-TTZXCSHHSA-N
MW504.44 g/mol
LogP-7.73
Rot. Bonds13

About (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one

(3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one (PubChem CID 101014471) has the molecular formula C18H32O16 and a molecular weight of 504.44 g/mol. Its IUPAC name is (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one
PubChem CID101014471
Molecular FormulaC18H32O16
Molecular Weight504.44 g/mol
Exact Mass504.17
IUPAC Name(3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@]1(CO)O[C@H](CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)3-31-17(5-21)16(30)14(28)10(34-17)4-32-18(6-22)15(29)13(27)9(2-20)33-18/h8-16,19-22,24-30H,1-6H2/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1
InChIKeyQSNCAONQDISIPF-TTZXCSHHSA-N
XLogP-7.73
TPSA276.52 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 5-7.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one with MolForge

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Related Compounds

(3S,4R,5R)-1-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
CID 67559198
(2R,3S,4S)-5-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypentane-1,2,3,4-tetrol
CID 91861844
(2R,3R,5R)-2-[[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 123188389
(3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 54008536
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-propan-2-yloxyoxolane-3,4-diol
CID 124638273
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate
CID 54741820
(2R,3R,4S,5R)-2-[(2S,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol
CID 102578164
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3S,4S,5S)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162972533
(2R,3R,4R)-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 142629032
2-[[2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 14656613
(3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 91845169

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one (CID 101014471) is (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one is O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@]1(CO)O[C@H](CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one?
The InChIKey is QSNCAONQDISIPF-TTZXCSHHSA-N. The full InChI is InChI=1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)3-31-17(5-21)16(30)14(28)10(34-17)4-32-18(6-22)15(29)13(27)9(2-20)33-18/h8-16,19-22,24-30H,1-6H2/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1.
What are the key properties of (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one?
(3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one has a molecular weight of 504.44 g/mol, XLogP of -7.73, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-6-[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-1,3,4,5-tetrahydroxyhexan-2-one is sourced from PubChem (CID 101014471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).