(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol

C12H14O4 — CID 15939647

IUPAC(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)OC[C@@H]2O[C@H]12
InChIInChI=1S/C12H14O4/c13-10-11-9(16-11)7-15-12(10)14-6-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-,11-,12-/m0/s1
InChIKeyHNEAZOAYLSDFTC-BJDJZHNGSA-N
MW222.24 g/mol
LogP0.69
Rot. Bonds3

About (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol

(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 15939647) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID15939647
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)OC[C@@H]2O[C@H]12
InChIInChI=1S/C12H14O4/c13-10-11-9(16-11)7-15-12(10)14-6-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-,11-,12-/m0/s1
InChIKeyHNEAZOAYLSDFTC-BJDJZHNGSA-N
XLogP0.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol
CID 125469481
(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane
CID 23351831
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
2-(4,5-dihydroxy-6-phenylmethoxyoxan-3-yl)oxyoxane-3,4,5-triol
CID 155889463
(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile
CID 12002844
(3R,4S,5S,6R)-2-phenylmethoxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163193773
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10623920

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 15939647) is (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol is O[C@@H]1[C@@H](OCc2ccccc2)OC[C@@H]2O[C@H]12.
What is the InChIKey of (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is HNEAZOAYLSDFTC-BJDJZHNGSA-N. The full InChI is InChI=1S/C12H14O4/c13-10-11-9(16-11)7-15-12(10)14-6-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 222.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 15939647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).