benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

C26H33NO7 — CID 69148445

IUPACbenzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)O[C@@H]1COCC13CCN(C(=O)OCc1ccccc1)CC3)OC2=O
InChIInChI=1S/C26H33NO7/c1-23(2)24(3)9-10-26(23,34-20(24)28)21(29)33-19-16-31-17-25(19)11-13-27(14-12-25)22(30)32-15-18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3/t19-,24+,26+/m1/s1
InChIKeyWGOZRHNKZYUFDD-LUPFDQBXSA-N
MW471.55 g/mol
LogP3.47
Rot. Bonds4

About benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 69148445) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID69148445
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Namebenzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)O[C@@H]1COCC13CCN(C(=O)OCc1ccccc1)CC3)OC2=O
InChIInChI=1S/C26H33NO7/c1-23(2)24(3)9-10-26(23,34-20(24)28)21(29)33-19-16-31-17-25(19)11-13-27(14-12-25)22(30)32-15-18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3/t19-,24+,26+/m1/s1
InChIKeyWGOZRHNKZYUFDD-LUPFDQBXSA-N
XLogP3.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

benzyl (4R)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69146215
benzyl (4S)-4-amino-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170907398
benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate
CID 101075493
[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10876304
[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10695440
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
(2R)-6-phenylmethoxycarbonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 86307203
benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate
CID 171485533
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 69148445) is benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)O[C@@H]1COCC13CCN(C(=O)OCc1ccccc1)CC3)OC2=O.
What is the InChIKey of benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is WGOZRHNKZYUFDD-LUPFDQBXSA-N. The full InChI is InChI=1S/C26H33NO7/c1-23(2)24(3)9-10-26(23,34-20(24)28)21(29)33-19-16-31-17-25(19)11-13-27(14-12-25)22(30)32-15-18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3/t19-,24+,26+/m1/s1.
What are the key properties of benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 471.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 69148445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).