benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate

C27H33NO7 — CID 10743442

IUPACbenzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate
SMILESCO[C@@H]1O[C@H](C[C@H](CC=O)N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H33NO7/c1-27(2)34-23-22(33-25(31-3)24(23)35-27)16-21(14-15-29)28(17-19-10-6-4-7-11-19)26(30)32-18-20-12-8-5-9-13-20/h4-13,15,21-25H,14,16-18H2,1-3H3/t21-,22+,23+,24+,25+/m0/s1
InChIKeyKGDUSDUEMBJGJO-XTAUHMBVSA-N
MW483.56 g/mol
LogP4.06
Rot. Bonds10

About benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate

benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate (PubChem CID 10743442) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate
PubChem CID10743442
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Namebenzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate
SMILESCO[C@@H]1O[C@H](C[C@H](CC=O)N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H33NO7/c1-27(2)34-23-22(33-25(31-3)24(23)35-27)16-21(14-15-29)28(17-19-10-6-4-7-11-19)26(30)32-18-20-12-8-5-9-13-20/h4-13,15,21-25H,14,16-18H2,1-3H3/t21-,22+,23+,24+,25+/m0/s1
InChIKeyKGDUSDUEMBJGJO-XTAUHMBVSA-N
XLogP4.06
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate (CID 10743442) is benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate is CO[C@@H]1O[C@H](C[C@H](CC=O)N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate?
The InChIKey is KGDUSDUEMBJGJO-XTAUHMBVSA-N. The full InChI is InChI=1S/C27H33NO7/c1-27(2)34-23-22(33-25(31-3)24(23)35-27)16-21(14-15-29)28(17-19-10-6-4-7-11-19)26(30)32-18-20-12-8-5-9-13-20/h4-13,15,21-25H,14,16-18H2,1-3H3/t21-,22+,23+,24+,25+/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate?
benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate has a molecular weight of 483.56 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-oxobutan-2-yl]-N-benzylcarbamate is sourced from PubChem (CID 10743442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).