[(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate

C31H38N2O9 — CID 23245566

IUPAC[(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@H]2C(OCc3ccccc3)[C@]1(NC(=O)NCc1ccccc1)[C@@H]([C@H]1COC(C)(C)O1)C[C@]2(C)O
InChIInChI=1S/C31H38N2O9/c1-19(34)40-26-27(35)41-24-25(38-17-21-13-9-6-10-14-21)31(26,33-28(36)32-16-20-11-7-5-8-12-20)22(15-30(24,4)37)23-18-39-29(2,3)42-23/h5-14,22-26,37H,15-18H2,1-4H3,(H2,32,33,36)/t22-,23-,24+,25?,26-,30+,31-/m1/s1
InChIKeyJCOUJBHGVHNLLC-LOUNAPSKSA-N
MW582.65 g/mol
LogP2.59
Rot. Bonds8

About [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate

[(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate (PubChem CID 23245566) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 g/mol. Its IUPAC name is [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
PubChem CID23245566
Molecular FormulaC31H38N2O9
Molecular Weight582.65 g/mol
Exact Mass582.26
IUPAC Name[(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@H]2C(OCc3ccccc3)[C@]1(NC(=O)NCc1ccccc1)[C@@H]([C@H]1COC(C)(C)O1)C[C@]2(C)O
InChIInChI=1S/C31H38N2O9/c1-19(34)40-26-27(35)41-24-25(38-17-21-13-9-6-10-14-21)31(26,33-28(36)32-16-20-11-7-5-8-12-20)22(15-30(24,4)37)23-18-39-29(2,3)42-23/h5-14,22-26,37H,15-18H2,1-4H3,(H2,32,33,36)/t22-,23-,24+,25?,26-,30+,31-/m1/s1
InChIKeyJCOUJBHGVHNLLC-LOUNAPSKSA-N
XLogP2.59
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate with MolForge

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Related Compounds

2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
CID 11038485
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 54169412
[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10939097
(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a-(phenylmethoxymethyl)-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 123850397
[(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
CID 177386590
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672
1-benzyl-3-(5,5-dimethyloxolan-3-yl)urea
CID 130792779
methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate
CID 135012486

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate?
The IUPAC name of [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate (CID 23245566) is [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate.
What is the SMILES notation for [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate?
The canonical SMILES for [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate is CC(=O)O[C@@H]1C(=O)O[C@H]2C(OCc3ccccc3)[C@]1(NC(=O)NCc1ccccc1)[C@@H]([C@H]1COC(C)(C)O1)C[C@]2(C)O.
What is the InChIKey of [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate?
The InChIKey is JCOUJBHGVHNLLC-LOUNAPSKSA-N. The full InChI is InChI=1S/C31H38N2O9/c1-19(34)40-26-27(35)41-24-25(38-17-21-13-9-6-10-14-21)31(26,33-28(36)32-16-20-11-7-5-8-12-20)22(15-30(24,4)37)23-18-39-29(2,3)42-23/h5-14,22-26,37H,15-18H2,1-4H3,(H2,32,33,36)/t22-,23-,24+,25?,26-,30+,31-/m1/s1.
What are the key properties of [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate?
[(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate has a molecular weight of 582.65 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate is sourced from PubChem (CID 23245566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).