(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol

C12H24O11 — CID 70822967

IUPAC(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILESOCC(O)[C@@H](O)[C@H](O)C(O)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5?,6?,7-,8-,9-,10+,11?,12-/m1/s1
InChIKeySERLAGPUMNYUCK-JVZJIIIQSA-N
MW344.31 g/mol
LogP-5.76
Rot. Bonds8

About (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol

(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol (PubChem CID 70822967) has the molecular formula C12H24O11 and a molecular weight of 344.31 g/mol. Its IUPAC name is (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
PubChem CID70822967
Molecular FormulaC12H24O11
Molecular Weight344.31 g/mol
Exact Mass344.13
IUPAC Name(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILESOCC(O)[C@@H](O)[C@H](O)C(O)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5?,6?,7-,8-,9-,10+,11?,12-/m1/s1
InChIKeySERLAGPUMNYUCK-JVZJIIIQSA-N
XLogP-5.76
TPSA200.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500344.31
LogP ≤ 5-5.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 58587171
(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 91853294
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-5-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 91856692
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one;(2R,3R,4R,5R)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 118692978
(2R,3R,4R,5R)-3,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexane-1,2,4,5-tetrol
CID 91861684
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 146672638
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The IUPAC name of (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol (CID 70822967) is (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol.
What is the SMILES notation for (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The canonical SMILES for (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol is OCC(O)[C@@H](O)[C@H](O)C(O)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
The InChIKey is SERLAGPUMNYUCK-JVZJIIIQSA-N. The full InChI is InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5?,6?,7-,8-,9-,10+,11?,12-/m1/s1.
What are the key properties of (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol?
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol has a molecular weight of 344.31 g/mol, XLogP of -5.76, 8 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol is sourced from PubChem (CID 70822967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).