1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one

C21H33NO4 — CID 110070083

IUPAC1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C21H33NO4/c1-21(2,3)14-20(25)22-12-7-6-9-16-8-4-5-10-19(16)26-15-18(24)17(23)11-13-22/h4-5,8,10,17-18,23-24H,6-7,9,11-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyBOOIRIPVMSSPTD-ZWKOTPCHSA-N
MW363.50 g/mol
LogP2.78
Rot. Bonds1

About 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one

1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one (PubChem CID 110070083) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one
PubChem CID110070083
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C21H33NO4/c1-21(2,3)14-20(25)22-12-7-6-9-16-8-4-5-10-19(16)26-15-18(24)17(23)11-13-22/h4-5,8,10,17-18,23-24H,6-7,9,11-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyBOOIRIPVMSSPTD-ZWKOTPCHSA-N
XLogP2.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
CID 110070079
[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 155998439
[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone
CID 110070091
2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone
CID 110070086
5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one
CID 155992401
1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone
CID 155998346
(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol
CID 155998416
3,3-dimethyl-1-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]butan-1-one
CID 140912225
1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one
CID 155998492
1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one
CID 155994981
3,3-dimethyl-5-[(4S)-4-(2-methylpropyl)-6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl]-5-oxopentanoic acid
CID 110072290
(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
CID 155995625

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one (CID 110070083) is 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one?
The InChIKey is BOOIRIPVMSSPTD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H33NO4/c1-21(2,3)14-20(25)22-12-7-6-9-16-8-4-5-10-19(16)26-15-18(24)17(23)11-13-22/h4-5,8,10,17-18,23-24H,6-7,9,11-15H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one?
1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one has a molecular weight of 363.50 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110070083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).