[(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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Related Compounds

[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 174043893
[(1R,2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 102472874
(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol
CID 158067910
(1R,4R,7R)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 54084561
[(5S,7R,8R)-7-methoxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 59895841
1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 175814044
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
CID 53342934
CID 53342934
(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
CID 158000420
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124

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).