(3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol

C20H24O8 — CID 160993759

IUPAC(3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol
SMILESC=C1Oc2cc(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c(O)cc2C2=C1CCCC2
InChIInChI=1S/C20H24O8/c1-9-10-4-2-3-5-11(10)12-6-13(22)15(7-14(12)26-9)27-20-19(25)18(24)17(23)16(8-21)28-20/h6-7,16-25H,1-5,8H2/t16?,17-,18-,19?,20-/m1/s1
InChIKeyPSLJRDTZDASFDA-DLGWEJLFSA-N
MW392.40 g/mol
LogP0.80
Rot. Bonds3

About (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol

(3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol (PubChem CID 160993759) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol
PubChem CID160993759
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol
SMILESC=C1Oc2cc(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c(O)cc2C2=C1CCCC2
InChIInChI=1S/C20H24O8/c1-9-10-4-2-3-5-11(10)12-6-13(22)15(7-14(12)26-9)27-20-19(25)18(24)17(23)16(8-21)28-20/h6-7,16-25H,1-5,8H2/t16?,17-,18-,19?,20-/m1/s1
InChIKeyPSLJRDTZDASFDA-DLGWEJLFSA-N
XLogP0.80
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11036654
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-hydroxy-4-pentan-3-ylphenoxy)oxane-3,4,5-triol
CID 23653938
2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 101411350

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol?
The IUPAC name of (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol (CID 160993759) is (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol?
The canonical SMILES for (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol is C=C1Oc2cc(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c(O)cc2C2=C1CCCC2.
What is the InChIKey of (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol?
The InChIKey is PSLJRDTZDASFDA-DLGWEJLFSA-N. The full InChI is InChI=1S/C20H24O8/c1-9-10-4-2-3-5-11(10)12-6-13(22)15(7-14(12)26-9)27-20-19(25)18(24)17(23)16(8-21)28-20/h6-7,16-25H,1-5,8H2/t16?,17-,18-,19?,20-/m1/s1.
What are the key properties of (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol?
(3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol has a molecular weight of 392.40 g/mol, XLogP of 0.80, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol is sourced from PubChem (CID 160993759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).