(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol

C9H17NO6 — CID 150541808

IUPAC(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol
SMILESCC(C)=NOC[C@H]1OC(O)(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO6/c1-5(2)10-15-3-6-7(12)8(13)9(14,4-11)16-6/h6-8,11-14H,3-4H2,1-2H3/t6-,7-,8-,9?/m1/s1
InChIKeyIGAIWEAYIGOMES-BYBOBHAWSA-N
MW235.24 g/mol
LogP-1.80
Rot. Bonds4

About (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol

(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol (PubChem CID 150541808) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol
PubChem CID150541808
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC Name(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol
SMILESCC(C)=NOC[C@H]1OC(O)(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO6/c1-5(2)10-15-3-6-7(12)8(13)9(14,4-11)16-6/h6-8,11-14H,3-4H2,1-2H3/t6-,7-,8-,9?/m1/s1
InChIKeyIGAIWEAYIGOMES-BYBOBHAWSA-N
XLogP-1.80
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(methoxymethyl)oxolane-2,3,4-triol
CID 131086029
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 131187722
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 133126663
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(3S,4S,5S)-5-(azidomethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 14183822
(2R,3S,4R,5S)-5-(azidomethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 161396691
(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 170042168

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol?
The IUPAC name of (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol (CID 150541808) is (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol?
The canonical SMILES for (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol is CC(C)=NOC[C@H]1OC(O)(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol?
The InChIKey is IGAIWEAYIGOMES-BYBOBHAWSA-N. The full InChI is InChI=1S/C9H17NO6/c1-5(2)10-15-3-6-7(12)8(13)9(14,4-11)16-6/h6-8,11-14H,3-4H2,1-2H3/t6-,7-,8-,9?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol?
(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol has a molecular weight of 235.24 g/mol, XLogP of -1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol is sourced from PubChem (CID 150541808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).