(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C14H21NO4 — CID 59991433

IUPAC(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC=CCCCC[C@H](O)[C@@]12NC(=O)[C@H](C)[C@]1(C)OC2=O
InChIInChI=1S/C14H21NO4/c1-4-5-6-7-8-10(16)14-12(18)19-13(14,3)9(2)11(17)15-14/h4,9-10,16H,1,5-8H2,2-3H3,(H,15,17)/t9-,10-,13-,14-/m0/s1
InChIKeyZEESKEVLBHVDQM-NUZBWSBOSA-N
MW267.32 g/mol
LogP0.91
Rot. Bonds6

About (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 59991433) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID59991433
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC=CCCCC[C@H](O)[C@@]12NC(=O)[C@H](C)[C@]1(C)OC2=O
InChIInChI=1S/C14H21NO4/c1-4-5-6-7-8-10(16)14-12(18)19-13(14,3)9(2)11(17)15-14/h4,9-10,16H,1,5-8H2,2-3H3,(H,15,17)/t9-,10-,13-,14-/m0/s1
InChIKeyZEESKEVLBHVDQM-NUZBWSBOSA-N
XLogP0.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 145491187
(1S)-1-[(5S)-4-(2-chloroethyl)-5-methyl-3,7-dimethylidene-2-azabicyclo[3.2.0]heptan-1-yl]hept-6-en-1-ol
CID 143575996
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
CID 156755177
1-(3-methyl-1-adamantyl)oct-7-en-1-ol
CID 107012329
5-dec-9-en-2-ylimidazolidine-2,4-dione
CID 67842893
(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 156566401
(1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 25024598
1-[1-(dimethylamino)-3-methylcyclohexyl]oct-7-en-1-ol
CID 107008628
(2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one
CID 132606212
25-methylhexacos-1-ene
CID 141407501
26-methylheptacos-1-ene
CID 154926473
(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 10662755

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 59991433) is (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C=CCCCC[C@H](O)[C@@]12NC(=O)[C@H](C)[C@]1(C)OC2=O.
What is the InChIKey of (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is ZEESKEVLBHVDQM-NUZBWSBOSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-5-6-7-8-10(16)14-12(18)19-13(14,3)9(2)11(17)15-14/h4,9-10,16H,1,5-8H2,2-3H3,(H,15,17)/t9-,10-,13-,14-/m0/s1.
What are the key properties of (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 267.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 59991433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).