(1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

C10H21NO7 — CID 51397641

IUPAC(1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESOCC(CO)N[C@@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7+,8+,9+,10-/m1/s1
InChIKeyFZNCGRZWXLXZSZ-SQQIUAQRSA-N
MW267.28 g/mol
LogP-4.49
Rot. Bonds5

About (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

(1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (PubChem CID 51397641) has the molecular formula C10H21NO7 and a molecular weight of 267.28 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
PubChem CID51397641
Molecular FormulaC10H21NO7
Molecular Weight267.28 g/mol
Exact Mass267.13
IUPAC Name(1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILESOCC(CO)N[C@@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7+,8+,9+,10-/m1/s1
InChIKeyFZNCGRZWXLXZSZ-SQQIUAQRSA-N
XLogP-4.49
TPSA153.64 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.28
LogP ≤ 5-4.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (CID 51397641) is (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is OCC(CO)N[C@@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
The InChIKey is FZNCGRZWXLXZSZ-SQQIUAQRSA-N. The full InChI is InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7+,8+,9+,10-/m1/s1.
What are the key properties of (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol?
(1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol has a molecular weight of 267.28 g/mol, XLogP of -4.49, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol is sourced from PubChem (CID 51397641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).