(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol

C12H25NO5 — CID 155801594

IUPAC(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol
SMILESCCCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25NO5/c1-2-3-4-5-13-8-7(6-14)9(15)11(17)12(18)10(8)16/h7-18H,2-6H2,1H3/t7-,8-,9+,10+,11-,12-/m0/s1
InChIKeyNQAVRDFOCAKIOL-URIQBSJHSA-N
MW263.33 g/mol
LogP-1.80
Rot. Bonds6

About (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol

(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol (PubChem CID 155801594) has the molecular formula C12H25NO5 and a molecular weight of 263.33 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol
PubChem CID155801594
Molecular FormulaC12H25NO5
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol
SMILESCCCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25NO5/c1-2-3-4-5-13-8-7(6-14)9(15)11(17)12(18)10(8)16/h7-18H,2-6H2,1H3/t7-,8-,9+,10+,11-,12-/m0/s1
InChIKeyNQAVRDFOCAKIOL-URIQBSJHSA-N
XLogP-1.80
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.33
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol with MolForge

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Related Compounds

(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol
CID 122395553
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CID 140974837
(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21307606
(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18656114
(1R)-2-butyl-N-pentyl-3-propan-2-ylcyclopropan-1-amine
CID 134576838
(2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 70497751
undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate
CID 170698268
(1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol
CID 72699699
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(propylamino)oxane-2,4,5-triol
CID 57353518
(1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol
CID 24936442
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
N-hexyladamantan-2-amine
CID 43406596

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol (CID 155801594) is (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol is CCCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol?
The InChIKey is NQAVRDFOCAKIOL-URIQBSJHSA-N. The full InChI is InChI=1S/C12H25NO5/c1-2-3-4-5-13-8-7(6-14)9(15)11(17)12(18)10(8)16/h7-18H,2-6H2,1H3/t7-,8-,9+,10+,11-,12-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol?
(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol has a molecular weight of 263.33 g/mol, XLogP of -1.80, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(pentylamino)cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 155801594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).