(2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine

C24H29NO4 — CID 102300155

IUPAC(2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
SMILESC=CC[C@@H]1[C@@H](NCc2ccccc2)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C24H29NO4/c1-3-10-19-21(25-15-17-11-6-4-7-12-17)24(26-2)28-20-16-27-23(29-22(19)20)18-13-8-5-9-14-18/h3-9,11-14,19-25H,1,10,15-16H2,2H3/t19-,20-,21-,22+,23-,24+/m1/s1
InChIKeyVZPPJZDVOBNMPT-YWIRWFRESA-N
MW395.50 g/mol
LogP3.82
Rot. Bonds7

About (2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine

(2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (PubChem CID 102300155) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-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)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
PubChem CID102300155
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
SMILESC=CC[C@@H]1[C@@H](NCc2ccccc2)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C24H29NO4/c1-3-10-19-21(25-15-17-11-6-4-7-12-17)24(26-2)28-20-16-27-23(29-22(19)20)18-13-8-5-9-14-18/h3-9,11-14,19-25H,1,10,15-16H2,2H3/t19-,20-,21-,22+,23-,24+/m1/s1
InChIKeyVZPPJZDVOBNMPT-YWIRWFRESA-N
XLogP3.82
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine with MolForge

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Related Compounds

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CID 137652564
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
N-[(4,12-diphenyl-5,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,6]tridec-3-en-7-yl)methyl]acetamide
CID 389365
beta-D-Glucopyranoside, 2-propenyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-
CID 13968148
Mls002693953
CID 253121
Methyl 4,6-O-benzylidene-2-deoxy-2-{[hydroxy(phenyl)methylidene]amino}hexopyranoside
CID 263985
Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-D-galactopyranoside
CID 314465
(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600
N-[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 314450
N-(8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4678521

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-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)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (CID 102300155) is (2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-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)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-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)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is C=CC[C@@H]1[C@@H](NCc2ccccc2)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The InChIKey is VZPPJZDVOBNMPT-YWIRWFRESA-N. The full InChI is InChI=1S/C24H29NO4/c1-3-10-19-21(25-15-17-11-6-4-7-12-17)24(26-2)28-20-16-27-23(29-22(19)20)18-13-8-5-9-14-18/h3-9,11-14,19-25H,1,10,15-16H2,2H3/t19-,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
(2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine has a molecular weight of 395.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is sourced from PubChem (CID 102300155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).