(3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

C5H9NO4 — CID 163838966

IUPAC(3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESN[C@@H]1OC2O[C@@H]2C(O)[C@@H]1O
InChIInChI=1S/C5H9NO4/c6-4-2(8)1(7)3-5(9-3)10-4/h1-5,7-8H,6H2/t1?,2-,3+,4+,5?/m0/s1
InChIKeyOKFNVJBRDRCUQI-CCPJHEMMSA-N
MW147.13 g/mol
LogP-2.25
Rot. Bonds

About (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

(3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (PubChem CID 163838966) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.

Molecular Properties

Compound Name(3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
PubChem CID163838966
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name(3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESN[C@@H]1OC2O[C@@H]2C(O)[C@@H]1O
InChIInChI=1S/C5H9NO4/c6-4-2(8)1(7)3-5(9-3)10-4/h1-5,7-8H,6H2/t1?,2-,3+,4+,5?/m0/s1
InChIKeyOKFNVJBRDRCUQI-CCPJHEMMSA-N
XLogP-2.25
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol
CID 130145131
(2S,3R,4S,5R,6S)-6-aminooxane-2,3,4,5-tetrol
CID 134274851
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 89234801
(2S,3R,4S,5S,6R)-2-amino-6-methyloxane-3,4,5-triol
CID 70182320
2-amino-6-methyloxane-3,4,5-triol
CID 4218932
(3R,4S,5R,6R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11665493
(2R,3R,4S,5R,6R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11095207
(2S,5R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59101286
(2S,3R,5R)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155653214
(2R,3S,4R,5R,6S)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94005021
(4S,5S)-2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174104618

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The IUPAC name of (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (CID 163838966) is (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.
What is the SMILES notation for (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The canonical SMILES for (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is N[C@@H]1OC2O[C@@H]2C(O)[C@@H]1O.
What is the InChIKey of (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The InChIKey is OKFNVJBRDRCUQI-CCPJHEMMSA-N. The full InChI is InChI=1S/C5H9NO4/c6-4-2(8)1(7)3-5(9-3)10-4/h1-5,7-8H,6H2/t1?,2-,3+,4+,5?/m0/s1.
What are the key properties of (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
(3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol has a molecular weight of 147.13 g/mol, XLogP of -2.25, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-3-amino-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is sourced from PubChem (CID 163838966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).