1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone

C19H38N2O6 — CID 171687798

IUPAC1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(CC(C)C)NCCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1
InChIInChI=1S/C19H38N2O6/c1-14(2)9-15-10-21(18(23)13-25-3)11-17(26-4)19(24)16(22)12-27-8-6-5-7-20-15/h14-17,19-20,22,24H,5-13H2,1-4H3/t15?,16-,17-,19-/m1/s1
InChIKeyOFCDQBBGKIMLDF-LACZJNPZSA-N
MW390.52 g/mol
LogP0.01
Rot. Bonds5

About 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone

1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone (PubChem CID 171687798) has the molecular formula C19H38N2O6 and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
PubChem CID171687798
Molecular FormulaC19H38N2O6
Molecular Weight390.52 g/mol
Exact Mass390.27
IUPAC Name1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(CC(C)C)NCCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1
InChIInChI=1S/C19H38N2O6/c1-14(2)9-15-10-21(18(23)13-25-3)11-17(26-4)19(24)16(22)12-27-8-6-5-7-20-15/h14-17,19-20,22,24H,5-13H2,1-4H3/t15?,16-,17-,19-/m1/s1
InChIKeyOFCDQBBGKIMLDF-LACZJNPZSA-N
XLogP0.01
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
CID 155998244
1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
CID 155997063
2-methoxy-1-[3-(2-methylpropyl)piperazin-1-yl]ethanone
CID 82241766
1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 171147223
1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
CID 155997472
1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone
CID 155997424
1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone
CID 155998358
1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 155997482
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155996997
[(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
CID 155997040
3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one
CID 82243739
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone
CID 155997457

Frequently Asked Questions

What is the IUPAC name of 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone?
The IUPAC name of 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone (CID 171687798) is 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone is COCC(=O)N1CC(CC(C)C)NCCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1.
What is the InChIKey of 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone?
The InChIKey is OFCDQBBGKIMLDF-LACZJNPZSA-N. The full InChI is InChI=1S/C19H38N2O6/c1-14(2)9-15-10-21(18(23)13-25-3)11-17(26-4)19(24)16(22)12-27-8-6-5-7-20-15/h14-17,19-20,22,24H,5-13H2,1-4H3/t15?,16-,17-,19-/m1/s1.
What are the key properties of 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone?
1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone has a molecular weight of 390.52 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone is sourced from PubChem (CID 171687798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).