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

C11H18O5 — CID 22887009

IUPAC(3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol
SMILESOC[C@H]1OC2(O)C3(CCCCC3)[C@@]2(O)[C@H]1O
InChIInChI=1S/C11H18O5/c12-6-7-8(13)10(14)9(11(10,15)16-7)4-2-1-3-5-9/h7-8,12-15H,1-6H2/t7-,8+,10+,11?/m1/s1
InChIKeyMTSDSNARJJEINP-KIVJIRGUSA-N
MW230.26 g/mol
LogP-0.88
Rot. Bonds1

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

(3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol (PubChem CID 22887009) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol
PubChem CID22887009
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol
SMILESOC[C@H]1OC2(O)C3(CCCCC3)[C@@]2(O)[C@H]1O
InChIInChI=1S/C11H18O5/c12-6-7-8(13)10(14)9(11(10,15)16-7)4-2-1-3-5-9/h7-8,12-15H,1-6H2/t7-,8+,10+,11?/m1/s1
InChIKeyMTSDSNARJJEINP-KIVJIRGUSA-N
XLogP-0.88
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol?
The IUPAC name of (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol (CID 22887009) is (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol.
What is the SMILES notation for (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol?
The canonical SMILES for (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol is OC[C@H]1OC2(O)C3(CCCCC3)[C@@]2(O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol?
The InChIKey is MTSDSNARJJEINP-KIVJIRGUSA-N. The full InChI is InChI=1S/C11H18O5/c12-6-7-8(13)10(14)9(11(10,15)16-7)4-2-1-3-5-9/h7-8,12-15H,1-6H2/t7-,8+,10+,11?/m1/s1.
What are the key properties of (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol?
(3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol has a molecular weight of 230.26 g/mol, XLogP of -0.88, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-(hydroxymethyl)spiro[2-oxabicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,4,5-triol is sourced from PubChem (CID 22887009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).