(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-carboxylic acid

C15H24O8 — CID 134835252

IUPAC(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-carboxylic acid
SMILESCO[C@]12CCCC[C@]1(OC)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O2
InChIInChI=1S/C15H24O8/c1-20-14-5-3-4-6-15(14,21-2)23-11-9(16)7-13(19,12(17)18)8-10(11)22-14/h9-11,16,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-,11-,13+,14+,15+/m1/s1
InChIKeyKFBLJURRPWSYNC-OUMODKTKSA-N
MW332.35 g/mol
LogP0.00
Rot. Bonds3

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 134835252) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID134835252
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name(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-carboxylic acid
SMILESCO[C@]12CCCC[C@]1(OC)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O2
InChIInChI=1S/C15H24O8/c1-20-14-5-3-4-6-15(14,21-2)23-11-9(16)7-13(19,12(17)18)8-10(11)22-14/h9-11,16,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-,11-,13+,14+,15+/m1/s1
InChIKeyKFBLJURRPWSYNC-OUMODKTKSA-N
XLogP0.00
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 134835252) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is CO[C@]12CCCC[C@]1(OC)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O2.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is KFBLJURRPWSYNC-OUMODKTKSA-N. The full InChI is InChI=1S/C15H24O8/c1-20-14-5-3-4-6-15(14,21-2)23-11-9(16)7-13(19,12(17)18)8-10(11)22-14/h9-11,16,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-,11-,13+,14+,15+/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 134835252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).