(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol

C42H42O7 — CID 70872926

IUPAC(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C42H42O7/c1-2-29-19-20-30(26-31(29)24-28-18-21-35-36(25-28)47-23-22-46-35)41-40(45)39(44)38(43)37(49-41)27-48-42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-21,25-26,37-41,43-45H,2,22-24,27H2,1H3/t37-,38-,39+,40-,41+/m1/s1
InChIKeyNMZPBFPNBWDYIL-WEOXEBIHSA-N
MW658.79 g/mol
LogP6.14
Rot. Bonds10

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

(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol (PubChem CID 70872926) has the molecular formula C42H42O7 and a molecular weight of 658.79 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
PubChem CID70872926
Molecular FormulaC42H42O7
Molecular Weight658.79 g/mol
Exact Mass658.29
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C42H42O7/c1-2-29-19-20-30(26-31(29)24-28-18-21-35-36(25-28)47-23-22-46-35)41-40(45)39(44)38(43)37(49-41)27-48-42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-21,25-26,37-41,43-45H,2,22-24,27H2,1H3/t37-,38-,39+,40-,41+/m1/s1
InChIKeyNMZPBFPNBWDYIL-WEOXEBIHSA-N
XLogP6.14
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol?
The IUPAC name of (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) is (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)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)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol is CCc1ccc([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol?
The InChIKey is NMZPBFPNBWDYIL-WEOXEBIHSA-N. The full InChI is InChI=1S/C42H42O7/c1-2-29-19-20-30(26-31(29)24-28-18-21-35-36(25-28)47-23-22-46-35)41-40(45)39(44)38(43)37(49-41)27-48-42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-21,25-26,37-41,43-45H,2,22-24,27H2,1H3/t37-,38-,39+,40-,41+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol has a molecular weight of 658.79 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 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)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70872926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).