(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol

C22H26O5 — CID 11958276

IUPAC(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol
SMILESCO[C@@H]1O[C@]2(COCc3ccccc3)C[C@@H]2[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H26O5/c1-24-21-20(26-14-17-10-6-3-7-11-17)19(23)18-12-22(18,27-21)15-25-13-16-8-4-2-5-9-16/h2-11,18-21,23H,12-15H2,1H3/t18-,19+,20-,21-,22+/m1/s1
InChIKeyOELWAAFLBYGWJR-YHINDDMVSA-N
MW370.44 g/mol
LogP2.91
Rot. Bonds8

About (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol

(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol (PubChem CID 11958276) has the molecular formula C22H26O5 and a molecular weight of 370.44 g/mol. Its IUPAC name is (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol
PubChem CID11958276
Molecular FormulaC22H26O5
Molecular Weight370.44 g/mol
Exact Mass370.18
IUPAC Name(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol
SMILESCO[C@@H]1O[C@]2(COCc3ccccc3)C[C@@H]2[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H26O5/c1-24-21-20(26-14-17-10-6-3-7-11-17)19(23)18-12-22(18,27-21)15-25-13-16-8-4-2-5-9-16/h2-11,18-21,23H,12-15H2,1H3/t18-,19+,20-,21-,22+/m1/s1
InChIKeyOELWAAFLBYGWJR-YHINDDMVSA-N
XLogP2.91
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 70790142
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
CID 102380012
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
6-(4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl)oxy-2-methyl-5-phenylmethoxyoxane-3,4-diol
CID 163040985
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849
(1R,2R,4S,5S,6R)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
CID 11048887

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol (CID 11958276) is (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol is CO[C@@H]1O[C@]2(COCc3ccccc3)C[C@@H]2[C@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is OELWAAFLBYGWJR-YHINDDMVSA-N. The full InChI is InChI=1S/C22H26O5/c1-24-21-20(26-14-17-10-6-3-7-11-17)19(23)18-12-22(18,27-21)15-25-13-16-8-4-2-5-9-16/h2-11,18-21,23H,12-15H2,1H3/t18-,19+,20-,21-,22+/m1/s1.
What are the key properties of (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol?
(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 370.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 11958276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).