(1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

C21H22O6 — CID 126961884

IUPAC(1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C21H22O6/c22-16-15(21(23)24)17-20(27-17)19(26-12-14-9-5-2-6-10-14)18(16)25-11-13-7-3-1-4-8-13/h1-10,15-20,22H,11-12H2,(H,23,24)/t15-,16-,17-,18+,19-,20-/m1/s1
InChIKeyXJLKSVZNKLQJIH-IGOIZDSHSA-N
MW370.40 g/mol
LogP2.00
Rot. Bonds7

About (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

(1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 126961884) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
PubChem CID126961884
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C21H22O6/c22-16-15(21(23)24)17-20(27-17)19(26-12-14-9-5-2-6-10-14)18(16)25-11-13-7-3-1-4-8-13/h1-10,15-20,22H,11-12H2,(H,23,24)/t15-,16-,17-,18+,19-,20-/m1/s1
InChIKeyXJLKSVZNKLQJIH-IGOIZDSHSA-N
XLogP2.00
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(2R,3S,4S,5R)-3,6-dihydroxy-5-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 68806241
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(2S,3S,4S)-4-hydroxy-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 71294721
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (CID 126961884) is (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The InChIKey is XJLKSVZNKLQJIH-IGOIZDSHSA-N. The full InChI is InChI=1S/C21H22O6/c22-16-15(21(23)24)17-20(27-17)19(26-12-14-9-5-2-6-10-14)18(16)25-11-13-7-3-1-4-8-13/h1-10,15-20,22H,11-12H2,(H,23,24)/t15-,16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
(1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 126961884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).