(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol

C32H42O6 — CID 101218628

IUPAC(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
SMILESC=C[C@@H]1O[C@H]1C[C@@]1(C)O[C@@]2(C)[C@@H](OCc3ccccc3)C[C@H](CCCOCc3ccccc3)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C32H42O6/c1-4-26-27(37-26)20-31(2)28(33)19-30-32(3,38-31)29(35-22-24-14-9-6-10-15-24)18-25(36-30)16-11-17-34-21-23-12-7-5-8-13-23/h4-10,12-15,25-30,33H,1,11,16-22H2,2-3H3/t25-,26-,27-,28-,29-,30+,31+,32-/m0/s1
InChIKeyMYGHBWUFFSVRCY-CQYDFKEWSA-N
MW522.68 g/mol
LogP5.37
Rot. Bonds12

About (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol

(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol (PubChem CID 101218628) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol.

Molecular Properties

Compound Name(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
PubChem CID101218628
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
SMILESC=C[C@@H]1O[C@H]1C[C@@]1(C)O[C@@]2(C)[C@@H](OCc3ccccc3)C[C@H](CCCOCc3ccccc3)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C32H42O6/c1-4-26-27(37-26)20-31(2)28(33)19-30-32(3,38-31)29(35-22-24-14-9-6-10-15-24)18-25(36-30)16-11-17-34-21-23-12-7-5-8-13-23/h4-10,12-15,25-30,33H,1,11,16-22H2,2-3H3/t25-,26-,27-,28-,29-,30+,31+,32-/m0/s1
InChIKeyMYGHBWUFFSVRCY-CQYDFKEWSA-N
XLogP5.37
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol with MolForge

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Related Compounds

(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
CID 101218632
2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] 2-[(2R,3S,4aR,6R,8S,8aS)-3-hydroxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
CID 11193747
(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11006022
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759
(1S,3R,8S,10R,12S,14S)-6-[[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-ol
CID 16720256
(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
CID 11328036
(3R,4R,5R,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 100977031
(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
CID 10996032
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
(R)-[(4R,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]-phenylmethanol
CID 24854395
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol?
The IUPAC name of (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol (CID 101218628) is (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol.
What is the SMILES notation for (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol?
The canonical SMILES for (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol is C=C[C@@H]1O[C@H]1C[C@@]1(C)O[C@@]2(C)[C@@H](OCc3ccccc3)C[C@H](CCCOCc3ccccc3)O[C@@H]2C[C@@H]1O.
What is the InChIKey of (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol?
The InChIKey is MYGHBWUFFSVRCY-CQYDFKEWSA-N. The full InChI is InChI=1S/C32H42O6/c1-4-26-27(37-26)20-31(2)28(33)19-30-32(3,38-31)29(35-22-24-14-9-6-10-15-24)18-25(36-30)16-11-17-34-21-23-12-7-5-8-13-23/h4-10,12-15,25-30,33H,1,11,16-22H2,2-3H3/t25-,26-,27-,28-,29-,30+,31+,32-/m0/s1.
What are the key properties of (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol?
(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol has a molecular weight of 522.68 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol is sourced from PubChem (CID 101218628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).