(3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H18N2O6 — CID 7530206

IUPAC(3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CO[C@@H]2C=CC=C[C@H]2O1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H18N2O6/c21-17(15-9-23-11-5-1-3-7-13(11)25-15)19-20-18(22)16-10-24-12-6-2-4-8-14(12)26-16/h1-8,11,13,15-16H,9-10H2,(H,19,21)(H,20,22)/t11-,13-,15+,16+/m1/s1
InChIKeyOTSSTXLISJQOFK-OYNZBZHQSA-N
MW358.35 g/mol
LogP0.25
Rot. Bonds2

About (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7530206) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7530206
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CO[C@@H]2C=CC=C[C@H]2O1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H18N2O6/c21-17(15-9-23-11-5-1-3-7-13(11)25-15)19-20-18(22)16-10-24-12-6-2-4-8-14(12)26-16/h1-8,11,13,15-16H,9-10H2,(H,19,21)(H,20,22)/t11-,13-,15+,16+/m1/s1
InChIKeyOTSSTXLISJQOFK-OYNZBZHQSA-N
XLogP0.25
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide with MolForge

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Related Compounds

(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3R)-N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 29446706
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549
N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940632
N'-(2-cyclohexylideneacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60574660
N'-[2-(2-fluorophenyl)-2-methylpropanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60616476
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24559580

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7530206) is (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNC(=O)[C@@H]1CO[C@@H]2C=CC=C[C@H]2O1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is OTSSTXLISJQOFK-OYNZBZHQSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-17(15-9-23-11-5-1-3-7-13(11)25-15)19-20-18(22)16-10-24-12-6-2-4-8-14(12)26-16/h1-8,11,13,15-16H,9-10H2,(H,19,21)(H,20,22)/t11-,13-,15+,16+/m1/s1.
What are the key properties of (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 358.35 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(3S,4aR,8aR)-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7530206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).