(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H30O11 — CID 172871480

IUPAC(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CCc2cc(OC)c3c(c2)OCO3)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC
InChIInChI=1S/C24H30O11/c1-29-14-6-13(5-4-12-7-15(30-2)23-16(8-12)32-11-33-23)9-17(22(14)31-3)34-24-21(28)20(27)19(26)18(10-25)35-24/h6-9,18-21,24-28H,4-5,10-11H2,1-3H3/t18-,19-,20+,21-,24-/m1/s1
InChIKeyBVPKTFYNGNJLGI-XQWURTRYSA-N
MW494.49 g/mol
LogP0.41
Rot. Bonds9

About (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 172871480) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID172871480
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CCc2cc(OC)c3c(c2)OCO3)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC
InChIInChI=1S/C24H30O11/c1-29-14-6-13(5-4-12-7-15(30-2)23-16(8-12)32-11-33-23)9-17(22(14)31-3)34-24-21(28)20(27)19(26)18(10-25)35-24/h6-9,18-21,24-28H,4-5,10-11H2,1-3H3/t18-,19-,20+,21-,24-/m1/s1
InChIKeyBVPKTFYNGNJLGI-XQWURTRYSA-N
XLogP0.41
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871467
2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol
CID 175639731
7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 10907103
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[3-[2,3,4-trimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propyl]phenoxy]oxane-3,4,5-triol
CID 11050661
3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 85260953
3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 132519631
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
2-(hydroxymethyl)-6-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
CID 59330763

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 172871480) is (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(CCc2cc(OC)c3c(c2)OCO3)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BVPKTFYNGNJLGI-XQWURTRYSA-N. The full InChI is InChI=1S/C24H30O11/c1-29-14-6-13(5-4-12-7-15(30-2)23-16(8-12)32-11-33-23)9-17(22(14)31-3)34-24-21(28)20(27)19(26)18(10-25)35-24/h6-9,18-21,24-28H,4-5,10-11H2,1-3H3/t18-,19-,20+,21-,24-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 494.49 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 172871480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).