methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate

C22H28Cl3NO8 — CID 139261188

IUPACmethyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
SMILESCOC(=O)CCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H28Cl3NO8/c1-30-15(27)10-6-3-7-11-31-20-16(26-21(29)22(23,24)25)17(28)18-14(33-20)12-32-19(34-18)13-8-4-2-5-9-13/h2,4-5,8-9,14,16-20,28H,3,6-7,10-12H2,1H3,(H,26,29)/t14-,16-,17-,18-,19-,20-/m1/s1
InChIKeyHXTZLAIVGJBXHF-CKOOPXGMSA-N
MW540.82 g/mol
LogP2.79
Rot. Bonds9

About methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate

methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate (PubChem CID 139261188) has the molecular formula C22H28Cl3NO8 and a molecular weight of 540.82 g/mol. Its IUPAC name is methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
PubChem CID139261188
Molecular FormulaC22H28Cl3NO8
Molecular Weight540.82 g/mol
Exact Mass539.09
IUPAC Namemethyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
SMILESCOC(=O)CCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H28Cl3NO8/c1-30-15(27)10-6-3-7-11-31-20-16(26-21(29)22(23,24)25)17(28)18-14(33-20)12-32-19(34-18)13-8-4-2-5-9-13/h2,4-5,8-9,14,16-20,28H,3,6-7,10-12H2,1H3,(H,26,29)/t14-,16-,17-,18-,19-,20-/m1/s1
InChIKeyHXTZLAIVGJBXHF-CKOOPXGMSA-N
XLogP2.79
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.82
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate with MolForge

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Related Compounds

methyl 6-[[(2S,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 640146
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 102419427
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-[(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
methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 139261190
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
[(4aR,6R,7R,8S,8aS)-8-(2-chloroacetyl)oxy-6-(9-methoxy-9-oxononoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 22813380
N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 175533594
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 22802646
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 18595876

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The IUPAC name of methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate (CID 139261188) is methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate.
What is the SMILES notation for methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The canonical SMILES for methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate is COC(=O)CCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The InChIKey is HXTZLAIVGJBXHF-CKOOPXGMSA-N. The full InChI is InChI=1S/C22H28Cl3NO8/c1-30-15(27)10-6-3-7-11-31-20-16(26-21(29)22(23,24)25)17(28)18-14(33-20)12-32-19(34-18)13-8-4-2-5-9-13/h2,4-5,8-9,14,16-20,28H,3,6-7,10-12H2,1H3,(H,26,29)/t14-,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate has a molecular weight of 540.82 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate is sourced from PubChem (CID 139261188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).