(1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C15H27NO7 — CID 10472000

IUPAC(1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCO[C@@H]1C[C@H]2CO[C@@H]([C@H]1O)[C@@H]2N[C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H27NO7/c1-22-9-3-7-5-23-15(13(9)20)10(7)16-8-2-6(4-17)11(18)14(21)12(8)19/h6-21H,2-5H2,1H3/t6-,7+,8-,9-,10-,11+,12+,13+,14+,15-/m1/s1
InChIKeyCLMQCLQWLGHAKB-MVEHZGHSSA-N
MW333.38 g/mol
LogP-2.80
Rot. Bonds4

About (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 10472000) has the molecular formula C15H27NO7 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID10472000
Molecular FormulaC15H27NO7
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Name(1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCO[C@@H]1C[C@H]2CO[C@@H]([C@H]1O)[C@@H]2N[C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H27NO7/c1-22-9-3-7-5-23-15(13(9)20)10(7)16-8-2-6(4-17)11(18)14(21)12(8)19/h6-21H,2-5H2,1H3/t6-,7+,8-,9-,10-,11+,12+,13+,14+,15-/m1/s1
InChIKeyCLMQCLQWLGHAKB-MVEHZGHSSA-N
XLogP-2.80
TPSA131.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.38
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

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Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-6-methoxycyclohexane-1,2,3-triol;methane
CID 159534501
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide
CID 10363208
4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol
CID 59945574
(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 5287606
(1R,2S,3R,5R)-3-(cyclobutylamino)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 75529441
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
N-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]acetamide
CID 92534288
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-3-yl]acetamide
CID 10743744
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol
CID 162476727
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 10472000) is (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is CO[C@@H]1C[C@H]2CO[C@@H]([C@H]1O)[C@@H]2N[C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is CLMQCLQWLGHAKB-MVEHZGHSSA-N. The full InChI is InChI=1S/C15H27NO7/c1-22-9-3-7-5-23-15(13(9)20)10(7)16-8-2-6(4-17)11(18)14(21)12(8)19/h6-21H,2-5H2,1H3/t6-,7+,8-,9-,10-,11+,12+,13+,14+,15-/m1/s1.
What are the key properties of (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 333.38 g/mol, XLogP of -2.80, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,6R)-4-[[(1R,3R,4S,5R,8R)-4-hydroxy-3-methoxy-6-oxabicyclo[3.2.1]octan-8-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 10472000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).