N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C25H31NO7 — CID 54169412

IUPACN-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@]1(O)[C@H](OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H31NO7/c1-17(27)26-25(28)22(29-14-18-10-6-4-7-11-18)21-20(16-31-24(2,3)33-21)32-23(25)30-15-19-12-8-5-9-13-19/h4-13,20-23,28H,14-16H2,1-3H3,(H,26,27)/t20-,21-,22+,23-,25-/m1/s1
InChIKeyOTYLYCBDBDJVJV-MXCHMSEPSA-N
MW457.52 g/mol
LogP2.49
Rot. Bonds7

About N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 54169412) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID54169412
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC NameN-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@]1(O)[C@H](OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H31NO7/c1-17(27)26-25(28)22(29-14-18-10-6-4-7-11-18)21-20(16-31-24(2,3)33-21)32-23(25)30-15-19-12-8-5-9-13-19/h4-13,20-23,28H,14-16H2,1-3H3,(H,26,27)/t20-,21-,22+,23-,25-/m1/s1
InChIKeyOTYLYCBDBDJVJV-MXCHMSEPSA-N
XLogP2.49
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

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Related Compounds

(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 123547448
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone
CID 10928358
[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11784512
(2E)-2-[(4aR,6S,8R,8aS)-6-methoxy-2,2-dimethyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-ylidene]ethanol
CID 11046334
N-[(4aR,6R,7S,8S,8aR)-8-hydroxy-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124804211
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]
CID 101387732
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 54169412) is N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@]1(O)[C@H](OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is OTYLYCBDBDJVJV-MXCHMSEPSA-N. The full InChI is InChI=1S/C25H31NO7/c1-17(27)26-25(28)22(29-14-18-10-6-4-7-11-18)21-20(16-31-24(2,3)33-21)32-23(25)30-15-19-12-8-5-9-13-19/h4-13,20-23,28H,14-16H2,1-3H3,(H,26,27)/t20-,21-,22+,23-,25-/m1/s1.
What are the key properties of N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 457.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 54169412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).