(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

C18H32O16 — CID 67105429

IUPAC(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
SMILESO=C(C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H32O16/c19-1-4(22)7(23)10(26)13(29)17(16-14(30)11(27)8(24)5(2-20)32-16)34-18-15(31)12(28)9(25)6(3-21)33-18/h4-12,14-28,30-31H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+,14-,15-,16?,17?,18?/m1/s1
InChIKeyISPWXOOAFOGVTH-QPOFZPBNSA-N
MW504.44 g/mol
LogP-8.34
Rot. Bonds10

About (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (PubChem CID 67105429) has the molecular formula C18H32O16 and a molecular weight of 504.44 g/mol. Its IUPAC name is (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
PubChem CID67105429
Molecular FormulaC18H32O16
Molecular Weight504.44 g/mol
Exact Mass504.17
IUPAC Name(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
SMILESO=C(C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H32O16/c19-1-4(22)7(23)10(26)13(29)17(16-14(30)11(27)8(24)5(2-20)32-16)34-18-15(31)12(28)9(25)6(3-21)33-18/h4-12,14-28,30-31H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+,14-,15-,16?,17?,18?/m1/s1
InChIKeyISPWXOOAFOGVTH-QPOFZPBNSA-N
XLogP-8.34
TPSA287.52 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 5-8.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one with MolForge

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Related Compounds

(2S,3R,4R)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,5-tetrol
CID 91862445
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 139626132
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(3S,4R,5R)-1,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 3037557
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 70270897
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
(3S,4R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 54118793
(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
CID 3081214

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (CID 67105429) is (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is O=C(C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The InChIKey is ISPWXOOAFOGVTH-QPOFZPBNSA-N. The full InChI is InChI=1S/C18H32O16/c19-1-4(22)7(23)10(26)13(29)17(16-14(30)11(27)8(24)5(2-20)32-16)34-18-15(31)12(28)9(25)6(3-21)33-18/h4-12,14-28,30-31H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+,14-,15-,16?,17?,18?/m1/s1.
What are the key properties of (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one has a molecular weight of 504.44 g/mol, XLogP of -8.34, 10 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is sourced from PubChem (CID 67105429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).