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

C25H33NO9 — CID 58183822

IUPACprop-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
SMILESC=CCOC(=O)C(C)CO[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)CC)C1NC(C)=O
InChIInChI=1S/C25H33NO9/c1-5-12-30-23(29)15(3)13-31-25-20(26-16(4)27)22(34-19(28)6-2)21-18(33-25)14-32-24(35-21)17-10-8-7-9-11-17/h5,7-11,15,18,20-22,24-25H,1,6,12-14H2,2-4H3,(H,26,27)/t15?,18?,20?,21-,22+,24?,25+/m0/s1
InChIKeyAJZQSHGYHIMRFV-BSJITRSSSA-N
MW491.54 g/mol
LogP2.03
Rot. Bonds10

About 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

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 (PubChem CID 58183822) has the molecular formula C25H33NO9 and a molecular weight of 491.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID58183822
Molecular FormulaC25H33NO9
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Nameprop-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
SMILESC=CCOC(=O)C(C)CO[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)CC)C1NC(C)=O
InChIInChI=1S/C25H33NO9/c1-5-12-30-23(29)15(3)13-31-25-20(26-16(4)27)22(34-19(28)6-2)21-18(33-25)14-32-24(35-21)17-10-8-7-9-11-17/h5,7-11,15,18,20-22,24-25H,1,6,12-14H2,2-4H3,(H,26,27)/t15?,18?,20?,21-,22+,24?,25+/m0/s1
InChIKeyAJZQSHGYHIMRFV-BSJITRSSSA-N
XLogP2.03
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
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
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
[(2R,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] pentanoate
CID 95304193
[(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
[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045930
[(2R,4aS,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] tetradecanoate
CID 98045931
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
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
methyl (2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 71165833
benzyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 54288087

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C(C)CO[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)CC)C1NC(C)=O.
What is the InChIKey of 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?
The InChIKey is AJZQSHGYHIMRFV-BSJITRSSSA-N. The full InChI is InChI=1S/C25H33NO9/c1-5-12-30-23(29)15(3)13-31-25-20(26-16(4)27)22(34-19(28)6-2)21-18(33-25)14-32-24(35-21)17-10-8-7-9-11-17/h5,7-11,15,18,20-22,24-25H,1,6,12-14H2,2-4H3,(H,26,27)/t15?,18?,20?,21-,22+,24?,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.54 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58183822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).