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

C8H14O5 — CID 54086435

IUPAC(1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
SMILESCC1(C)[C@]2(O)O[C@H](CO)[C@H](O)[C@]12O
InChIInChI=1S/C8H14O5/c1-6(2)7(11)5(10)4(3-9)13-8(6,7)12/h4-5,9-12H,3H2,1-2H3/t4-,5+,7+,8+/m1/s1
InChIKeyMQVANIQGFOQNKU-ZILMGAKASA-N
MW190.19 g/mol
LogP-1.80
Rot. Bonds1

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

(1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol (PubChem CID 54086435) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol.

Molecular Properties

Compound Name(1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
PubChem CID54086435
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
SMILESCC1(C)[C@]2(O)O[C@H](CO)[C@H](O)[C@]12O
InChIInChI=1S/C8H14O5/c1-6(2)7(11)5(10)4(3-9)13-8(6,7)12/h4-5,9-12H,3H2,1-2H3/t4-,5+,7+,8+/m1/s1
InChIKeyMQVANIQGFOQNKU-ZILMGAKASA-N
XLogP-1.80
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The IUPAC name of (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol (CID 54086435) is (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol.
What is the SMILES notation for (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The canonical SMILES for (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol is CC1(C)[C@]2(O)O[C@H](CO)[C@H](O)[C@]12O.
What is the InChIKey of (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The InChIKey is MQVANIQGFOQNKU-ZILMGAKASA-N. The full InChI is InChI=1S/C8H14O5/c1-6(2)7(11)5(10)4(3-9)13-8(6,7)12/h4-5,9-12H,3H2,1-2H3/t4-,5+,7+,8+/m1/s1.
What are the key properties of (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
(1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol has a molecular weight of 190.19 g/mol, XLogP of -1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol is sourced from PubChem (CID 54086435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).