(3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol

C8H10Cl3NO5 — CID 90360100

IUPAC(3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol
SMILESOCC1O[C@@H]2OC(C(Cl)(Cl)Cl)=NC2[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H10Cl3NO5/c9-8(10,11)7-12-3-5(15)4(14)2(1-13)16-6(3)17-7/h2-6,13-15H,1H2/t2?,3?,4-,5-,6-/m1/s1
InChIKeyKIPZDKOPMDYVGF-YHMDAOSXSA-N
MW306.53 g/mol
LogP-0.41
Rot. Bonds1

About (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol

(3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol (PubChem CID 90360100) has the molecular formula C8H10Cl3NO5 and a molecular weight of 306.53 g/mol. Its IUPAC name is (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol.

Molecular Properties

Compound Name(3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol
PubChem CID90360100
Molecular FormulaC8H10Cl3NO5
Molecular Weight306.53 g/mol
Exact Mass304.96
IUPAC Name(3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol
SMILESOCC1O[C@@H]2OC(C(Cl)(Cl)Cl)=NC2[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H10Cl3NO5/c9-8(10,11)7-12-3-5(15)4(14)2(1-13)16-6(3)17-7/h2-6,13-15H,1H2/t2?,3?,4-,5-,6-/m1/s1
InChIKeyKIPZDKOPMDYVGF-YHMDAOSXSA-N
XLogP-0.41
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.53
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
CID 163941558
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
(3aR,4R,5S,6R,6aR)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5,6-triol
CID 10314929
(3aS,4S,5S,6R,7S,7aS)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5,6,7-tetrol
CID 10474058
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2R,3S,5R)-2-[[(3aR,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118200058
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171749734
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanium
CID 86346619

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol?
The IUPAC name of (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol (CID 90360100) is (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol.
What is the SMILES notation for (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol?
The canonical SMILES for (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol is OCC1O[C@@H]2OC(C(Cl)(Cl)Cl)=NC2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol?
The InChIKey is KIPZDKOPMDYVGF-YHMDAOSXSA-N. The full InChI is InChI=1S/C8H10Cl3NO5/c9-8(10,11)7-12-3-5(15)4(14)2(1-13)16-6(3)17-7/h2-6,13-15H,1H2/t2?,3?,4-,5-,6-/m1/s1.
What are the key properties of (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol?
(3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol has a molecular weight of 306.53 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R)-5-(hydroxymethyl)-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol is sourced from PubChem (CID 90360100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).