(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H32O8 — CID 102316306

IUPAC(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc2c(cc1O)[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)C[C@H]2C(C)C
InChIInChI=1S/C21H32O8/c1-9(2)11-6-16(24)21(4,13-7-14(23)10(3)5-12(11)13)29-20-19(27)18(26)17(25)15(8-22)28-20/h5,7,9,11,15-20,22-27H,6,8H2,1-4H3/t11-,15+,16-,17+,18-,19+,20-,21-/m0/s1
InChIKeyNHMYFIXOGBYYDE-ODEAETGNSA-N
MW412.48 g/mol
LogP0.24
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102316306) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102316306
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc2c(cc1O)[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)C[C@H]2C(C)C
InChIInChI=1S/C21H32O8/c1-9(2)11-6-16(24)21(4,13-7-14(23)10(3)5-12(11)13)29-20-19(27)18(26)17(25)15(8-22)28-20/h5,7,9,11,15-20,22-27H,6,8H2,1-4H3/t11-,15+,16-,17+,18-,19+,20-,21-/m0/s1
InChIKeyNHMYFIXOGBYYDE-ODEAETGNSA-N
XLogP0.24
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 162907437
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
CID 11759368
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
2,6,6-trimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]heptan-3-one
CID 154812516
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
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-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14164915
(5S,8R)-8-(hydroxymethyl)-3-methyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 14287062
1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2,7-diol
CID 163409612
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102316306) is (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc2c(cc1O)[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)C[C@H]2C(C)C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NHMYFIXOGBYYDE-ODEAETGNSA-N. The full InChI is InChI=1S/C21H32O8/c1-9(2)11-6-16(24)21(4,13-7-14(23)10(3)5-12(11)13)29-20-19(27)18(26)17(25)15(8-22)28-20/h5,7,9,11,15-20,22-27H,6,8H2,1-4H3/t11-,15+,16-,17+,18-,19+,20-,21-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 412.48 g/mol, XLogP of 0.24, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102316306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).