(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol

C21H34O7 — CID 11069360

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol
SMILESCc1ccc([C@@H](C)CCCC(C)(C)O)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C21H34O7/c1-12-7-8-14(13(2)6-5-9-21(3,4)26)15(10-12)27-20-19(25)18(24)17(23)16(11-22)28-20/h7-8,10,13,16-20,22-26H,5-6,9,11H2,1-4H3/t13-,16+,17+,18-,19+,20-/m0/s1
InChIKeyWVFAYEGQLHJQDB-NUEONSHGSA-N
MW398.50 g/mol
LogP1.22
Rot. Bonds8

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol (PubChem CID 11069360) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol
PubChem CID11069360
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol
SMILESCc1ccc([C@@H](C)CCCC(C)(C)O)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C21H34O7/c1-12-7-8-14(13(2)6-5-9-21(3,4)26)15(10-12)27-20-19(25)18(24)17(23)16(11-22)28-20/h7-8,10,13,16-20,22-26H,5-6,9,11H2,1-4H3/t13-,16+,17+,18-,19+,20-/m0/s1
InChIKeyWVFAYEGQLHJQDB-NUEONSHGSA-N
XLogP1.22
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
2-(hydroxymethyl)-6-[2-methyl-5-propan-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 85395906
2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol
CID 23403378
(2S,3R,4S,5S,6R)-2-[2-[(2,4-dimethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10156256
7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163188292
(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162985840
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 14805258
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[5-methyl-2-(2,4,4,7-tetramethyl-3H-chromen-2-yl)phenoxy]oxane-3,4,5-triol
CID 139969553
2-[2-hydroxy-3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163154648
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol (CID 11069360) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol is Cc1ccc([C@@H](C)CCCC(C)(C)O)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol?
The InChIKey is WVFAYEGQLHJQDB-NUEONSHGSA-N. The full InChI is InChI=1S/C21H34O7/c1-12-7-8-14(13(2)6-5-9-21(3,4)26)15(10-12)27-20-19(25)18(24)17(23)16(11-22)28-20/h7-8,10,13,16-20,22-26H,5-6,9,11H2,1-4H3/t13-,16+,17+,18-,19+,20-/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol has a molecular weight of 398.50 g/mol, XLogP of 1.22, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 11069360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).