[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol

C13H16O4 — CID 140600133

IUPAC[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
SMILESOC[C@]12CO[C@@H](CO1)C2OCc1ccccc1
InChIInChI=1S/C13H16O4/c14-8-13-9-16-11(7-17-13)12(13)15-6-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12?,13+/m0/s1
InChIKeyDZDRCTRGRRYTPD-IAMFDIQRSA-N
MW236.27 g/mol
LogP0.73
Rot. Bonds4

About [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol

[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol (PubChem CID 140600133) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
PubChem CID140600133
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
SMILESOC[C@]12CO[C@@H](CO1)C2OCc1ccccc1
InChIInChI=1S/C13H16O4/c14-8-13-9-16-11(7-17-13)12(13)15-6-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12?,13+/m0/s1
InChIKeyDZDRCTRGRRYTPD-IAMFDIQRSA-N
XLogP0.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The IUPAC name of [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol (CID 140600133) is [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The canonical SMILES for [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol is OC[C@]12CO[C@@H](CO1)C2OCc1ccccc1.
What is the InChIKey of [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The InChIKey is DZDRCTRGRRYTPD-IAMFDIQRSA-N. The full InChI is InChI=1S/C13H16O4/c14-8-13-9-16-11(7-17-13)12(13)15-6-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12?,13+/m0/s1.
What are the key properties of [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol has a molecular weight of 236.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol is sourced from PubChem (CID 140600133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).