(2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol

C13H22O7 — CID 162905510

IUPAC(2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol
SMILESCO[C@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3O[C@H]3[C@H](C)O2)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C13H22O7/c1-5-9(14)12(16-3)10(15)13(18-5)20-8-4-7-11(19-7)6(2)17-8/h5-15H,4H2,1-3H3/t5-,6-,7+,8+,9-,10-,11-,12+,13+/m0/s1
InChIKeyOVDCUTOSMAARTN-MGEFLRKRSA-N
MW290.31 g/mol
LogP-0.61
Rot. Bonds3

About (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol

(2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol (PubChem CID 162905510) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol
PubChem CID162905510
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol
SMILESCO[C@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3O[C@H]3[C@H](C)O2)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C13H22O7/c1-5-9(14)12(16-3)10(15)13(18-5)20-8-4-7-11(19-7)6(2)17-8/h5-15H,4H2,1-3H3/t5-,6-,7+,8+,9-,10-,11-,12+,13+/m0/s1
InChIKeyOVDCUTOSMAARTN-MGEFLRKRSA-N
XLogP-0.61
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol with MolForge

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Related Compounds

(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6R)-6-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
CID 91849912
(1R,2R,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane
CID 12817977
(1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane
CID 131885979
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol
CID 162842808
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
(3R,4S,5S,6R)-4-methoxy-6-methyloxane-2,3,5-triol
CID 15558282
6-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methyloxane-3,4-diol
CID 163002140
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 139084048

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol?
The IUPAC name of (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol (CID 162905510) is (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol?
The canonical SMILES for (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol is CO[C@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3O[C@H]3[C@H](C)O2)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol?
The InChIKey is OVDCUTOSMAARTN-MGEFLRKRSA-N. The full InChI is InChI=1S/C13H22O7/c1-5-9(14)12(16-3)10(15)13(18-5)20-8-4-7-11(19-7)6(2)17-8/h5-15H,4H2,1-3H3/t5-,6-,7+,8+,9-,10-,11-,12+,13+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol?
(2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol has a molecular weight of 290.31 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol is sourced from PubChem (CID 162905510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).