[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate

C26H35NO7 — CID 98045954

IUPAC[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate
SMILESC#CCO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)CCCCCCC)[C@@H]1NC(C)=O
InChIInChI=1S/C26H35NO7/c1-4-6-7-8-12-15-21(29)33-24-22(27-18(3)28)26(30-16-5-2)32-20-17-31-25(34-23(20)24)19-13-10-9-11-14-19/h2,9-11,13-14,20,22-26H,4,6-8,12,15-17H2,1,3H3,(H,27,28)/t20-,22-,23+,24+,25+,26+/m0/s1
InChIKeyDEACSQNSYUFPTB-IZSJEIGXSA-N
MW473.57 g/mol
LogP3.25
Rot. Bonds11

About [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate

[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate (PubChem CID 98045954) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate.

Molecular Properties

Compound Name[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate
PubChem CID98045954
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate
SMILESC#CCO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)CCCCCCC)[C@@H]1NC(C)=O
InChIInChI=1S/C26H35NO7/c1-4-6-7-8-12-15-21(29)33-24-22(27-18(3)28)26(30-16-5-2)32-20-17-31-25(34-23(20)24)19-13-10-9-11-14-19/h2,9-11,13-14,20,22-26H,4,6-8,12,15-17H2,1,3H3,(H,27,28)/t20-,22-,23+,24+,25+,26+/m0/s1
InChIKeyDEACSQNSYUFPTB-IZSJEIGXSA-N
XLogP3.25
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate with MolForge

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Related Compounds

[(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
[(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
N-[(2S,4aS,6R,7R,8S,8aR)-6-hexadecoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 95371837
N-[(6S,8aS)-6-butoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 162774485
[(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
methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 67705151
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)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
[(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
N-[(2R,4aR,6R,7R,8R,8aS)-6-[(E)-dec-2-enoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 57343290
[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate
CID 11685869

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate?
The IUPAC name of [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate (CID 98045954) is [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate.
What is the SMILES notation for [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate?
The canonical SMILES for [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate is C#CCO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)CCCCCCC)[C@@H]1NC(C)=O.
What is the InChIKey of [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate?
The InChIKey is DEACSQNSYUFPTB-IZSJEIGXSA-N. The full InChI is InChI=1S/C26H35NO7/c1-4-6-7-8-12-15-21(29)33-24-22(27-18(3)28)26(30-16-5-2)32-20-17-31-25(34-23(20)24)19-13-10-9-11-14-19/h2,9-11,13-14,20,22-26H,4,6-8,12,15-17H2,1,3H3,(H,27,28)/t20-,22-,23+,24+,25+,26+/m0/s1.
What are the key properties of [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate?
[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate has a molecular weight of 473.57 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] octanoate is sourced from PubChem (CID 98045954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).