(1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol

C10H18O5 — CID 54194522

IUPAC(1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCOC1O[C@H]([C@@H](C)O)[C@]2(O)C(C)(C)[C@]12O
InChIInChI=1S/C10H18O5/c1-5(11)6-9(12)8(2,3)10(9,13)7(14-4)15-6/h5-7,11-13H,1-4H3/t5-,6-,7?,9+,10-/m1/s1
InChIKeyPKWASZYZYUFXOO-RCJGICMLSA-N
MW218.25 g/mol
LogP-0.76
Rot. Bonds2

About (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol

(1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol (PubChem CID 54194522) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol.

Molecular Properties

Compound Name(1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
PubChem CID54194522
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCOC1O[C@H]([C@@H](C)O)[C@]2(O)C(C)(C)[C@]12O
InChIInChI=1S/C10H18O5/c1-5(11)6-9(12)8(2,3)10(9,13)7(14-4)15-6/h5-7,11-13H,1-4H3/t5-,6-,7?,9+,10-/m1/s1
InChIKeyPKWASZYZYUFXOO-RCJGICMLSA-N
XLogP-0.76
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The IUPAC name of (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol (CID 54194522) is (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol.
What is the SMILES notation for (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The canonical SMILES for (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol is COC1O[C@H]([C@@H](C)O)[C@]2(O)C(C)(C)[C@]12O.
What is the InChIKey of (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The InChIKey is PKWASZYZYUFXOO-RCJGICMLSA-N. The full InChI is InChI=1S/C10H18O5/c1-5(11)6-9(12)8(2,3)10(9,13)7(14-4)15-6/h5-7,11-13H,1-4H3/t5-,6-,7?,9+,10-/m1/s1.
What are the key properties of (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol?
(1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol has a molecular weight of 218.25 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-[(1R)-1-hydroxyethyl]-4-methoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol is sourced from PubChem (CID 54194522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).