(1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C22H26O7 — CID 54580749

IUPAC(1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1
InChIInChI=1S/C22H26O7/c1-13-3-6-16(10-15(13)9-14-4-7-17(27-2)8-5-14)22-20(26)18(24)19(25)21(11-23,29-22)12-28-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3/t18-,19-,20+,21-,22-/m0/s1
InChIKeyNLRBAYYLDQCXTF-CUUWFGFTSA-N
MW402.44 g/mol
LogP0.62
Rot. Bonds5

About (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 54580749) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID54580749
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1
InChIInChI=1S/C22H26O7/c1-13-3-6-16(10-15(13)9-14-4-7-17(27-2)8-5-14)22-20(26)18(24)19(25)21(11-23,29-22)12-28-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3/t18-,19-,20+,21-,22-/m0/s1
InChIKeyNLRBAYYLDQCXTF-CUUWFGFTSA-N
XLogP0.62
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 54580749) is (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1.
What is the InChIKey of (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is NLRBAYYLDQCXTF-CUUWFGFTSA-N. The full InChI is InChI=1S/C22H26O7/c1-13-3-6-16(10-15(13)9-14-4-7-17(27-2)8-5-14)22-20(26)18(24)19(25)21(11-23,29-22)12-28-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3/t18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 402.44 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-1-(hydroxymethyl)-5-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 54580749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).