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

C15H31NO5 — CID 122395553

IUPAC(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol
SMILESCCCCCCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C15H31NO5/c1-2-3-4-5-6-7-8-16-11-10(9-17)12(18)14(20)15(21)13(11)19/h10-21H,2-9H2,1H3/t10-,11-,12+,13+,14-,15-/m0/s1
InChIKeyXRKAXZKTXGJDHH-SAAWNECCSA-N
MW305.42 g/mol
LogP-0.63
Rot. Bonds9

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

(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol (PubChem CID 122395553) has the molecular formula C15H31NO5 and a molecular weight of 305.42 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol
PubChem CID122395553
Molecular FormulaC15H31NO5
Molecular Weight305.42 g/mol
Exact Mass305.22
IUPAC Name(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol
SMILESCCCCCCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C15H31NO5/c1-2-3-4-5-6-7-8-16-11-10(9-17)12(18)14(20)15(21)13(11)19/h10-21H,2-9H2,1H3/t10-,11-,12+,13+,14-,15-/m0/s1
InChIKeyXRKAXZKTXGJDHH-SAAWNECCSA-N
XLogP-0.63
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol (CID 122395553) is (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol is CCCCCCCCN[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-(octylamino)cyclohexane-1,2,3,4-tetrol?
The InChIKey is XRKAXZKTXGJDHH-SAAWNECCSA-N. The full InChI is InChI=1S/C15H31NO5/c1-2-3-4-5-6-7-8-16-11-10(9-17)12(18)14(20)15(21)13(11)19/h10-21H,2-9H2,1H3/t10-,11-,12+,13+,14-,15-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol?
(1R,2S,3S,4R,5R,6S)-5-(hydroxymethyl)-6-(octylamino)cyclohexane-1,2,3,4-tetrol has a molecular weight of 305.42 g/mol, XLogP of -0.63, 9 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-(octylamino)cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 122395553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).