(1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol

C9H16O6 — CID 54113682

IUPAC(1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
SMILESCC1(C)[C@]2(O)O[C@H]([C@H](O)CO)[C@H](O)[C@]12O
InChIInChI=1S/C9H16O6/c1-7(2)8(13)6(12)5(4(11)3-10)15-9(7,8)14/h4-6,10-14H,3H2,1-2H3/t4-,5-,6+,8+,9+/m1/s1
InChIKeyNIVSSMREMGWQRX-GSSVUCPTSA-N
MW220.22 g/mol
LogP-2.44
Rot. Bonds2

About (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol

(1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol (PubChem CID 54113682) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol.

Molecular Properties

Compound Name(1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
PubChem CID54113682
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
SMILESCC1(C)[C@]2(O)O[C@H]([C@H](O)CO)[C@H](O)[C@]12O
InChIInChI=1S/C9H16O6/c1-7(2)8(13)6(12)5(4(11)3-10)15-9(7,8)14/h4-6,10-14H,3H2,1-2H3/t4-,5-,6+,8+,9+/m1/s1
InChIKeyNIVSSMREMGWQRX-GSSVUCPTSA-N
XLogP-2.44
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The IUPAC name of (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol (CID 54113682) is (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol.
What is the SMILES notation for (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The canonical SMILES for (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol is CC1(C)[C@]2(O)O[C@H]([C@H](O)CO)[C@H](O)[C@]12O.
What is the InChIKey of (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The InChIKey is NIVSSMREMGWQRX-GSSVUCPTSA-N. The full InChI is InChI=1S/C9H16O6/c1-7(2)8(13)6(12)5(4(11)3-10)15-9(7,8)14/h4-6,10-14H,3H2,1-2H3/t4-,5-,6+,8+,9+/m1/s1.
What are the key properties of (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
(1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol has a molecular weight of 220.22 g/mol, XLogP of -2.44, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol is sourced from PubChem (CID 54113682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).