[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate

C19H25NO8S — CID 10432661

IUPAC[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
SMILESC=CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@H]1NC(C)=O
InChIInChI=1S/C19H25NO8S/c1-4-10-24-19-15(20-12(2)21)17(28-29(3,22)23)16-14(26-19)11-25-18(27-16)13-8-6-5-7-9-13/h4-9,14-19H,1,10-11H2,2-3H3,(H,20,21)/t14-,15-,16-,17-,18?,19-/m1/s1
InChIKeyBFKPFUIVLNWQFN-HIQCEYAYSA-N
MW427.48 g/mol
LogP0.88
Rot. Bonds7

About [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate

[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate (PubChem CID 10432661) has the molecular formula C19H25NO8S and a molecular weight of 427.48 g/mol. Its IUPAC name is [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate.

Molecular Properties

Compound Name[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
PubChem CID10432661
Molecular FormulaC19H25NO8S
Molecular Weight427.48 g/mol
Exact Mass427.13
IUPAC Name[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
SMILESC=CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@H]1NC(C)=O
InChIInChI=1S/C19H25NO8S/c1-4-10-24-19-15(20-12(2)21)17(28-29(3,22)23)16-14(26-19)11-25-18(27-16)13-8-6-5-7-9-13/h4-9,14-19H,1,10-11H2,2-3H3,(H,20,21)/t14-,15-,16-,17-,18?,19-/m1/s1
InChIKeyBFKPFUIVLNWQFN-HIQCEYAYSA-N
XLogP0.88
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate with MolForge

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Related Compounds

N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
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,6S,7R,8S,8aR)-2-phenyl-6-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 139345702
methyl 6-[[8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 22298266
methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 640145
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
prop-2-enyl 3-[[(6R,8R,8aR)-7-acetamido-2-phenyl-8-propanoyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-methylpropanoate
CID 58183822
[(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
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate?
The IUPAC name of [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate (CID 10432661) is [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate.
What is the SMILES notation for [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate?
The canonical SMILES for [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate is C=CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate?
The InChIKey is BFKPFUIVLNWQFN-HIQCEYAYSA-N. The full InChI is InChI=1S/C19H25NO8S/c1-4-10-24-19-15(20-12(2)21)17(28-29(3,22)23)16-14(26-19)11-25-18(27-16)13-8-6-5-7-9-13/h4-9,14-19H,1,10-11H2,2-3H3,(H,20,21)/t14-,15-,16-,17-,18?,19-/m1/s1.
What are the key properties of [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate?
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate has a molecular weight of 427.48 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate is sourced from PubChem (CID 10432661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).