(2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C21H23NO7S — CID 66561860

IUPAC(2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([S@](=O)c2ccccc2)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C21H23NO7S/c1-26-21-16(12-22(23)24)19(30(25)15-10-6-3-7-11-15)18-17(28-21)13-27-20(29-18)14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17-,18-,19-,20-,21-,30-/m1/s1
InChIKeyVVYVKMAYOPIZRU-SKXPRDISSA-N
MW433.48 g/mol
LogP2.54
Rot. Bonds6

About (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 66561860) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID66561860
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name(2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([S@](=O)c2ccccc2)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C21H23NO7S/c1-26-21-16(12-22(23)24)19(30(25)15-10-6-3-7-11-15)18-17(28-21)13-27-20(29-18)14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17-,18-,19-,20-,21-,30-/m1/s1
InChIKeyVVYVKMAYOPIZRU-SKXPRDISSA-N
XLogP2.54
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134864765
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 44721508
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 122228524

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 66561860) is (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([S@](=O)c2ccccc2)[C@H]1C[N+](=O)[O-].
What is the InChIKey of (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is VVYVKMAYOPIZRU-SKXPRDISSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-26-21-16(12-22(23)24)19(30(25)15-10-6-3-7-11-15)18-17(28-21)13-27-20(29-18)14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17-,18-,19-,20-,21-,30-/m1/s1.
What are the key properties of (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 433.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7S,8R,8aR)-6-methoxy-7-(nitromethyl)-2-phenyl-8-[(S)-phenylsulfinyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 66561860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).