[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate

C24H27NO8 — CID 70626844

IUPAC[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate
SMILESCC(=O)N[C@@H]1[C@@H](OC(=O)O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@]1(C)OCc1ccccc1
InChIInChI=1S/C24H27NO8/c1-15(26)25-21-20(32-23(27)28)19-18(14-29-22(31-19)17-11-7-4-8-12-17)33-24(21,2)30-13-16-9-5-3-6-10-16/h3-12,18-22H,13-14H2,1-2H3,(H,25,26)(H,27,28)/t18-,19-,20+,21-,22?,24+/m1/s1
InChIKeyXHZCPMSIRISRFK-FYWLPIKUSA-N
MW457.48 g/mol
LogP3.00
Rot. Bonds6

About [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate

[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate (PubChem CID 70626844) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate
PubChem CID70626844
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate
SMILESCC(=O)N[C@@H]1[C@@H](OC(=O)O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@]1(C)OCc1ccccc1
InChIInChI=1S/C24H27NO8/c1-15(26)25-21-20(32-23(27)28)19-18(14-29-22(31-19)17-11-7-4-8-12-17)33-24(21,2)30-13-16-9-5-3-6-10-16/h3-12,18-22H,13-14H2,1-2H3,(H,25,26)(H,27,28)/t18-,19-,20+,21-,22?,24+/m1/s1
InChIKeyXHZCPMSIRISRFK-FYWLPIKUSA-N
XLogP3.00
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate with MolForge

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Related Compounds

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
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)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 928850
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
[(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate
CID 102411103
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
2-[[(2S,4aR,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 124761616
N-[8-[1-[2-[2-[(7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoyl]hydrazinyl]-1-oxopropan-2-yl]oxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4873130
N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 125029032
N-[(4aR,6R,7R,8R,8aS)-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101220295

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate?
The IUPAC name of [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate (CID 70626844) is [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate?
The canonical SMILES for [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate is CC(=O)N[C@@H]1[C@@H](OC(=O)O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@]1(C)OCc1ccccc1.
What is the InChIKey of [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate?
The InChIKey is XHZCPMSIRISRFK-FYWLPIKUSA-N. The full InChI is InChI=1S/C24H27NO8/c1-15(26)25-21-20(32-23(27)28)19-18(14-29-22(31-19)17-11-7-4-8-12-17)33-24(21,2)30-13-16-9-5-3-6-10-16/h3-12,18-22H,13-14H2,1-2H3,(H,25,26)(H,27,28)/t18-,19-,20+,21-,22?,24+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate?
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate has a molecular weight of 457.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate is sourced from PubChem (CID 70626844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).