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

C22H26O6 — CID 91337986

IUPAC1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2C)cc1
InChIInChI=1S/C22H26O6/c1-13-3-6-15(7-4-13)9-16-10-17(8-5-14(16)2)22-20(26)18(24)19(25)21(11-23,28-22)12-27-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3
InChIKeyYGTYYVQJHPRHTK-UHFFFAOYSA-N
MW386.44 g/mol
LogP0.92
Rot. Bonds4

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

1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 91337986) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID91337986
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2C)cc1
InChIInChI=1S/C22H26O6/c1-13-3-6-15(7-4-13)9-16-10-17(8-5-14(16)2)22-20(26)18(24)19(25)21(11-23,28-22)12-27-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3
InChIKeyYGTYYVQJHPRHTK-UHFFFAOYSA-N
XLogP0.92
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 91337986) is 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is Cc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2C)cc1.
What is the InChIKey of 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is YGTYYVQJHPRHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-13-3-6-15(7-4-13)9-16-10-17(8-5-14(16)2)22-20(26)18(24)19(25)21(11-23,28-22)12-27-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3.
What are the key properties of 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 386.44 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 91337986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).