(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H30O7 — CID 71502482

IUPAC(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Cc2ccc3c(c2)OCCO3)cc(-c2ccccc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H30O7/c1-16-19(11-17-7-8-22-23(12-17)34-10-9-33-22)13-20(18-5-3-2-4-6-18)14-21(16)28-27(32)26(31)25(30)24(15-29)35-28/h2-8,12-14,24-32H,9-11,15H2,1H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyAMRJNQYXTHAFOH-DFLSAPQXSA-N
MW478.54 g/mol
LogP2.54
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71502482) has the molecular formula C28H30O7 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71502482
Molecular FormulaC28H30O7
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Cc2ccc3c(c2)OCCO3)cc(-c2ccccc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H30O7/c1-16-19(11-17-7-8-22-23(12-17)34-10-9-33-22)13-20(18-5-3-2-4-6-18)14-21(16)28-27(32)26(31)25(30)24(15-29)35-28/h2-8,12-14,24-32H,9-11,15H2,1H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyAMRJNQYXTHAFOH-DFLSAPQXSA-N
XLogP2.54
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 150527750
2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
CID 163960310
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4R,5R,6S)-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 161253256
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002325
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
CID 70872926
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-7-[(4-propylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 135377313
2-(2,6-dihydroxy-4-phenylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5324504
(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 146246666

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71502482) is (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1c(Cc2ccc3c(c2)OCCO3)cc(-c2ccccc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AMRJNQYXTHAFOH-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H30O7/c1-16-19(11-17-7-8-22-23(12-17)34-10-9-33-22)13-20(18-5-3-2-4-6-18)14-21(16)28-27(32)26(31)25(30)24(15-29)35-28/h2-8,12-14,24-32H,9-11,15H2,1H3/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 478.54 g/mol, XLogP of 2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71502482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).