[2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate

C19H18O6 — CID 58635811

IUPAC[2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate
SMILESO=C(Oc1ccccc1[C@@H]1O[C@@]2(CO)CO[C@H]1C2O)c1ccccc1
InChIInChI=1S/C19H18O6/c20-10-19-11-23-16(17(19)21)15(25-19)13-8-4-5-9-14(13)24-18(22)12-6-2-1-3-7-12/h1-9,15-17,20-21H,10-11H2/t15-,16+,17?,19-/m0/s1
InChIKeyVSGDAYPJBUGALX-RZRMAFQFSA-N
MW342.35 g/mol
LogP1.47
Rot. Bonds4

About [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate

[2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate (PubChem CID 58635811) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate
PubChem CID58635811
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name[2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate
SMILESO=C(Oc1ccccc1[C@@H]1O[C@@]2(CO)CO[C@H]1C2O)c1ccccc1
InChIInChI=1S/C19H18O6/c20-10-19-11-23-16(17(19)21)15(25-19)13-8-4-5-9-14(13)24-18(22)12-6-2-1-3-7-12/h1-9,15-17,20-21H,10-11H2/t15-,16+,17?,19-/m0/s1
InChIKeyVSGDAYPJBUGALX-RZRMAFQFSA-N
XLogP1.47
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate?
The IUPAC name of [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate (CID 58635811) is [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate.
What is the SMILES notation for [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate?
The canonical SMILES for [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate is O=C(Oc1ccccc1[C@@H]1O[C@@]2(CO)CO[C@H]1C2O)c1ccccc1.
What is the InChIKey of [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate?
The InChIKey is VSGDAYPJBUGALX-RZRMAFQFSA-N. The full InChI is InChI=1S/C19H18O6/c20-10-19-11-23-16(17(19)21)15(25-19)13-8-4-5-9-14(13)24-18(22)12-6-2-1-3-7-12/h1-9,15-17,20-21H,10-11H2/t15-,16+,17?,19-/m0/s1.
What are the key properties of [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate?
[2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate has a molecular weight of 342.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,3S,4S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]phenyl] benzoate is sourced from PubChem (CID 58635811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).