5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol

C21H26O7 — CID 87661781

IUPAC5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol
SMILESCCc1c(O)cc(O)c(-c2cccc(OC)c2)c1CC1O[C@H](CO)[C@@H](CO)O1
InChIInChI=1S/C21H26O7/c1-3-14-15(8-20-27-18(10-22)19(11-23)28-20)21(17(25)9-16(14)24)12-5-4-6-13(7-12)26-2/h4-7,9,18-20,22-25H,3,8,10-11H2,1-2H3/t18-,19-/m1/s1
InChIKeyXVPLWDIXOSJSKB-RTBURBONSA-N
MW390.43 g/mol
LogP1.97
Rot. Bonds7

About 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol

5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol (PubChem CID 87661781) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol
PubChem CID87661781
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol
SMILESCCc1c(O)cc(O)c(-c2cccc(OC)c2)c1CC1O[C@H](CO)[C@@H](CO)O1
InChIInChI=1S/C21H26O7/c1-3-14-15(8-20-27-18(10-22)19(11-23)28-20)21(17(25)9-16(14)24)12-5-4-6-13(7-12)26-2/h4-7,9,18-20,22-25H,3,8,10-11H2,1-2H3/t18-,19-/m1/s1
InChIKeyXVPLWDIXOSJSKB-RTBURBONSA-N
XLogP1.97
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol?
The IUPAC name of 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol (CID 87661781) is 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol.
What is the SMILES notation for 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol?
The canonical SMILES for 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol is CCc1c(O)cc(O)c(-c2cccc(OC)c2)c1CC1O[C@H](CO)[C@@H](CO)O1.
What is the InChIKey of 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol?
The InChIKey is XVPLWDIXOSJSKB-RTBURBONSA-N. The full InChI is InChI=1S/C21H26O7/c1-3-14-15(8-20-27-18(10-22)19(11-23)28-20)21(17(25)9-16(14)24)12-5-4-6-13(7-12)26-2/h4-7,9,18-20,22-25H,3,8,10-11H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol?
5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol has a molecular weight of 390.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol is sourced from PubChem (CID 87661781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).