benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C25H29NO6 — CID 134969583

IUPACbenzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1[C@@H]2OC(C)(C)OC2C(OCc2ccccc2)[C@H](C=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO6/c1-17-21-23(32-25(2,3)31-21)22(29-15-18-10-6-4-7-11-18)20(14-27)26(17)24(28)30-16-19-12-8-5-9-13-19/h4-14,17,20-23H,15-16H2,1-3H3/t17?,20-,21-,22?,23?/m0/s1
InChIKeyHOZACIAHJPFKTH-NMDFIUOASA-N
MW439.51 g/mol
LogP3.70
Rot. Bonds6

About benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 134969583) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID134969583
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namebenzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1[C@@H]2OC(C)(C)OC2C(OCc2ccccc2)[C@H](C=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO6/c1-17-21-23(32-25(2,3)31-21)22(29-15-18-10-6-4-7-11-18)20(14-27)26(17)24(28)30-16-19-12-8-5-9-13-19/h4-14,17,20-23H,15-16H2,1-3H3/t17?,20-,21-,22?,23?/m0/s1
InChIKeyHOZACIAHJPFKTH-NMDFIUOASA-N
XLogP3.70
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

trans-N,O-Bis(benzyloxycarbonyl) 3-Hydroxy-2-(2-oxopropyl)piperidine
CID 71314031
tert-butyl (2R,3R)-2-formyl-3-phenylmethoxypiperidine-1-carboxylate
CID 11186246
benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 57414414
(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
CID 146164453
benzyl (2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-formylpiperidine-1-carboxylate
CID 21672742
tert-butyl (3aR,4S,7aR)-2,2-dimethyl-7-oxo-4-(phenylmethoxymethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 60153740
3-O-benzyl-N-benzyloxycarbonyl-2,6-imino-2,5,6-trideoxy-D-lyxo-hexono-1,4-lactone
CID 14523448
7-Methyl 8-(phenylmethyl) 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
(2R, 5R)-5-Benzyloxy-2-formyl-piperidine-1-carboxylic acid tert-butyl ester
CID 86615381
(2R, 5R)-5-Benzyloxymethoxy-2-formyl-piperidine-1-carboxylic acid 1-tert-butyl ester
CID 86615385
benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate
CID 90949396
methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 91030495

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 134969583) is benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC1[C@@H]2OC(C)(C)OC2C(OCc2ccccc2)[C@H](C=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is HOZACIAHJPFKTH-NMDFIUOASA-N. The full InChI is InChI=1S/C25H29NO6/c1-17-21-23(32-25(2,3)31-21)22(29-15-18-10-6-4-7-11-18)20(14-27)26(17)24(28)30-16-19-12-8-5-9-13-19/h4-14,17,20-23H,15-16H2,1-3H3/t17?,20-,21-,22?,23?/m0/s1.
What are the key properties of benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 134969583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).