2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol

C10H20O6 — CID 123838788

IUPAC2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol
SMILESCOC1OC(C(C)O)C(O)C(O)CC1(C)O
InChIInChI=1S/C10H20O6/c1-5(11)8-7(13)6(12)4-10(2,14)9(15-3)16-8/h5-9,11-14H,4H2,1-3H3
InChIKeyVGUNRMOJOJNBJY-UHFFFAOYSA-N
MW236.26 g/mol
LogP-1.40
Rot. Bonds2

About 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol

2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol (PubChem CID 123838788) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol
PubChem CID123838788
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol
SMILESCOC1OC(C(C)O)C(O)C(O)CC1(C)O
InChIInChI=1S/C10H20O6/c1-5(11)8-7(13)6(12)4-10(2,14)9(15-3)16-8/h5-9,11-14H,4H2,1-3H3
InChIKeyVGUNRMOJOJNBJY-UHFFFAOYSA-N
XLogP-1.40
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[(3aR,6R,6aR)-4-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol
CID 71229428
(1R,3R,4R,5S,6S,7R)-3-methoxy-2-oxabicyclo[2.2.2]octane-4,5,6,7-tetrol
CID 102307677
(1R)-1-[(2R,3R,5R)-3-amino-5-methoxyoxolan-2-yl]ethanol
CID 131124380
(2S,3R,4S)-2-[(1R)-1-hydroxyethyl]oxolane-3,4-diol
CID 18667402
[(2S,3R,4S,5R)-2,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-3-yl] acetate
CID 91845036
(2R,3S,4S,5R)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 22885266
(2S,3R,4R)-4-azido-2-[(1R)-1-hydroxyethyl]-5-methoxyoxolan-3-ol
CID 10058692
actinium;(2R,4R,5S)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 58666535
(2R,3R,4S,5R)-4-[(1R)-1-hydroxyethyl]-2,5-dimethoxyoxolan-3-ol
CID 130756914
1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate
CID 138108810
(2S,3S,4R,5S,6S)-2-methoxy-3,6-dimethyloxane-3,4,5-triol
CID 131133904
(3R,4R,5S,6R)-6-(1-hydroxyethyl)-5-methyloxane-2,3,4,5-tetrol
CID 70388972

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol?
The IUPAC name of 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol (CID 123838788) is 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol.
What is the SMILES notation for 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol?
The canonical SMILES for 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol is COC1OC(C(C)O)C(O)C(O)CC1(C)O.
What is the InChIKey of 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol?
The InChIKey is VGUNRMOJOJNBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6/c1-5(11)8-7(13)6(12)4-10(2,14)9(15-3)16-8/h5-9,11-14H,4H2,1-3H3.
What are the key properties of 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol?
2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol has a molecular weight of 236.26 g/mol, XLogP of -1.40, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-7-methoxy-6-methyloxepane-3,4,6-triol is sourced from PubChem (CID 123838788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).