methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate

C16H26O8 — CID 11046230

IUPACmethyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](O)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2C1
InChIInChI=1S/C16H26O8/c1-20-13(18)14(19)8-10(17)12-11(9-14)23-15(21-2)6-4-5-7-16(15,22-3)24-12/h10-12,17,19H,4-9H2,1-3H3/t10-,11-,12-,14+,15+,16+/m1/s1
InChIKeyHHASXAQSNUWICC-HKGQCULVSA-N
MW346.38 g/mol
LogP0.09
Rot. Bonds3

About methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate

methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate (PubChem CID 11046230) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate
PubChem CID11046230
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Namemethyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](O)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2C1
InChIInChI=1S/C16H26O8/c1-20-13(18)14(19)8-10(17)12-11(9-14)23-15(21-2)6-4-5-7-16(15,22-3)24-12/h10-12,17,19H,4-9H2,1-3H3/t10-,11-,12-,14+,15+,16+/m1/s1
InChIKeyHHASXAQSNUWICC-HKGQCULVSA-N
XLogP0.09
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate?
The IUPAC name of methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate (CID 11046230) is methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate?
The canonical SMILES for methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate is COC(=O)[C@]1(O)C[C@@H](O)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2C1.
What is the InChIKey of methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate?
The InChIKey is HHASXAQSNUWICC-HKGQCULVSA-N. The full InChI is InChI=1S/C16H26O8/c1-20-13(18)14(19)8-10(17)12-11(9-14)23-15(21-2)6-4-5-7-16(15,22-3)24-12/h10-12,17,19H,4-9H2,1-3H3/t10-,11-,12-,14+,15+,16+/m1/s1.
What are the key properties of methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate?
methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,4aR,5aS,9aS,10aR)-2,4-dihydroxy-5a,9a-dimethoxy-3,4,4a,6,7,8,9,10a-octahydro-1H-dibenzo-p-dioxin-2-carboxylate is sourced from PubChem (CID 11046230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).