(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine

C25H31NO6 — CID 11812250

IUPAC(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
SMILESC=CCO[C@@H]1[C@@H](NC)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3OC)O[C@@H]12
InChIInChI=1S/C25H31NO6/c1-4-14-28-23-21(26-2)25(29-15-17-10-6-5-7-11-17)31-20-16-30-24(32-22(20)23)18-12-8-9-13-19(18)27-3/h4-13,20-26H,1,14-16H2,2-3H3/t20-,21-,22-,23-,24-,25+/m1/s1
InChIKeyIONUNIROEQQHNV-CRNSPECLSA-N
MW441.52 g/mol
LogP3.21
Rot. Bonds9

About (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine

(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (PubChem CID 11812250) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
PubChem CID11812250
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
SMILESC=CCO[C@@H]1[C@@H](NC)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3OC)O[C@@H]12
InChIInChI=1S/C25H31NO6/c1-4-14-28-23-21(26-2)25(29-15-17-10-6-5-7-11-17)31-20-16-30-24(32-22(20)23)18-12-8-9-13-19(18)27-3/h4-13,20-26H,1,14-16H2,2-3H3/t20-,21-,22-,23-,24-,25+/m1/s1
InChIKeyIONUNIROEQQHNV-CRNSPECLSA-N
XLogP3.21
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine with MolForge

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Related Compounds

benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 10886238
N-[(2S,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 94004997
(4aR,6R,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716
6-(4-methoxyphenoxy)-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 75059408
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135017387
prop-2-enyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 166759299
(4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10533557
(4aR,6R,7R,8S,8aR)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101187094
(2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10815834
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The IUPAC name of (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (CID 11812250) is (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine.
What is the SMILES notation for (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The canonical SMILES for (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is C=CCO[C@@H]1[C@@H](NC)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3OC)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The InChIKey is IONUNIROEQQHNV-CRNSPECLSA-N. The full InChI is InChI=1S/C25H31NO6/c1-4-14-28-23-21(26-2)25(29-15-17-10-6-5-7-11-17)31-20-16-30-24(32-22(20)23)18-12-8-9-13-19(18)27-3/h4-13,20-26H,1,14-16H2,2-3H3/t20-,21-,22-,23-,24-,25+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine has a molecular weight of 441.52 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-N-methyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is sourced from PubChem (CID 11812250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).