benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C22H33NO5 — CID 122657805

IUPACbenzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCCCCC[C@@H]1[C@H](CO)[C@H]2OC(C)(C)O[C@@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5/c1-4-5-7-12-18-17(14-24)20-19(27-22(2,3)28-20)13-23(18)21(25)26-15-16-10-8-6-9-11-16/h6,8-11,17-20,24H,4-5,7,12-15H2,1-3H3/t17-,18+,19+,20+/m0/s1
InChIKeyVDNLLUGSLORVBM-MTQWCTHYSA-N
MW391.51 g/mol
LogP3.72
Rot. Bonds7

About benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 122657805) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID122657805
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Namebenzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCCCCC[C@@H]1[C@H](CO)[C@H]2OC(C)(C)O[C@@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5/c1-4-5-7-12-18-17(14-24)20-19(27-22(2,3)28-20)13-23(18)21(25)26-15-16-10-8-6-9-11-16/h6,8-11,17-20,24H,4-5,7,12-15H2,1-3H3/t17-,18+,19+,20+/m0/s1
InChIKeyVDNLLUGSLORVBM-MTQWCTHYSA-N
XLogP3.72
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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CID 11069963
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
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CID 11304394
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CID 11245812
benzyl (3aS,4S,7aS)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate
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benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
CID 174234405
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CID 10597631

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 122657805) is benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CCCCC[C@@H]1[C@H](CO)[C@H]2OC(C)(C)O[C@@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is VDNLLUGSLORVBM-MTQWCTHYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-4-5-7-12-18-17(14-24)20-19(27-22(2,3)28-20)13-23(18)21(25)26-15-16-10-8-6-9-11-16/h6,8-11,17-20,24H,4-5,7,12-15H2,1-3H3/t17-,18+,19+,20+/m0/s1.
What are the key properties of benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 122657805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).