[benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate

C25H31NO8 — CID 10814344

IUPAC[benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate
SMILESCC(=O)ON(Cc1ccccc1)[C@@H](c1ccco1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H31NO8/c1-15(27)34-26(14-16-10-7-6-8-11-16)18(17-12-9-13-28-17)19-20-21(31-24(2,3)30-20)22-23(29-19)33-25(4,5)32-22/h6-13,18-23H,14H2,1-5H3/t18-,19+,20-,21-,22+,23+/m0/s1
InChIKeyAGXGJTBHXVIFKW-BRXKOZLESA-N
MW473.52 g/mol
LogP3.70
Rot. Bonds6

About [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate

[benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate (PubChem CID 10814344) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate.

Molecular Properties

Compound Name[benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate
PubChem CID10814344
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name[benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate
SMILESCC(=O)ON(Cc1ccccc1)[C@@H](c1ccco1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H31NO8/c1-15(27)34-26(14-16-10-7-6-8-11-16)18(17-12-9-13-28-17)19-20-21(31-24(2,3)30-20)22-23(29-19)33-25(4,5)32-22/h6-13,18-23H,14H2,1-5H3/t18-,19+,20-,21-,22+,23+/m0/s1
InChIKeyAGXGJTBHXVIFKW-BRXKOZLESA-N
XLogP3.70
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate with MolForge

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Related Compounds

N-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(furan-2-yl)methyl]-N-benzylhydroxylamine
CID 10523498
N-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]acetamide
CID 10666642
(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol
CID 53355406
(1R,2S)-N,N-dibenzyl-3-chloro-2-methoxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-amine
CID 11145873
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)-(furan-2-yl)methyl]hydroxylamine
CID 4669755
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
benzyl N-[(R)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(furan-2-yl)methyl]carbamate
CID 10716146
N-[(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-N-benzylhydroxylamine
CID 10669321
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
ethyl (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]propanoate
CID 11365295

Frequently Asked Questions

What is the IUPAC name of [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate?
The IUPAC name of [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate (CID 10814344) is [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate.
What is the SMILES notation for [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate?
The canonical SMILES for [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate is CC(=O)ON(Cc1ccccc1)[C@@H](c1ccco1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate?
The InChIKey is AGXGJTBHXVIFKW-BRXKOZLESA-N. The full InChI is InChI=1S/C25H31NO8/c1-15(27)34-26(14-16-10-7-6-8-11-16)18(17-12-9-13-28-17)19-20-21(31-24(2,3)30-20)22-23(29-19)33-25(4,5)32-22/h6-13,18-23H,14H2,1-5H3/t18-,19+,20-,21-,22+,23+/m0/s1.
What are the key properties of [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate?
[benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate has a molecular weight of 473.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-[(R)-furan-2-yl-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino] acetate is sourced from PubChem (CID 10814344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).