(1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol

C7H12O5 — CID 102017861

IUPAC(1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCO[C@H]1O[C@H](CO)[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C7H12O5/c1-10-7-4(9)6-5(12-6)3(2-8)11-7/h3-9H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1
InChIKeyRMWRLUMRRZLOGH-OVHBTUCOSA-N
MW176.17 g/mol
LogP-1.52
Rot. Bonds2

About (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol

(1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 102017861) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID102017861
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCO[C@H]1O[C@H](CO)[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C7H12O5/c1-10-7-4(9)6-5(12-6)3(2-8)11-7/h3-9H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1
InChIKeyRMWRLUMRRZLOGH-OVHBTUCOSA-N
XLogP-1.52
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 98058853
[(1R,2R,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 11147798
[(1S,2R,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 124541021
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 102017861) is (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol is CO[C@H]1O[C@H](CO)[C@H]2O[C@H]2[C@H]1O.
What is the InChIKey of (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is RMWRLUMRRZLOGH-OVHBTUCOSA-N. The full InChI is InChI=1S/C7H12O5/c1-10-7-4(9)6-5(12-6)3(2-8)11-7/h3-9H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1.
What are the key properties of (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
(1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 176.17 g/mol, XLogP of -1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 102017861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).