(1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C17H22NO4- — CID 18390635

IUPAC(1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)=CCC[C@@H](C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O
InChIInChI=1S/C17H23NO4/c1-10(2)5-4-6-11(3)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h5,7-8,11-14H,4,6,9H2,1-3H3,(H,20,21)/p-1/t11-,12+,13-,14-,17-/m1/s1
InChIKeyAYRGGDSIYYYSRA-QFRSUPTLSA-M
MW304.37 g/mol
LogP0.65
Rot. Bonds5

About (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 18390635) has the molecular formula C17H22NO4- and a molecular weight of 304.37 g/mol. Its IUPAC name is (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID18390635
Molecular FormulaC17H22NO4-
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name(1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)=CCC[C@@H](C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O
InChIInChI=1S/C17H23NO4/c1-10(2)5-4-6-11(3)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h5,7-8,11-14H,4,6,9H2,1-3H3,(H,20,21)/p-1/t11-,12+,13-,14-,17-/m1/s1
InChIKeyAYRGGDSIYYYSRA-QFRSUPTLSA-M
XLogP0.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S,6S,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11859334
(1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308630
(1S,5S,6R,7R)-3-[(2R)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088157
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
(1R,5S,6S,7R)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21481111
(1S,5S,6R,7R)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083125
(1S,5R,6R,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23375247
(1S,5R,6S,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390699
(1S,5R,6R,7S)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23375245
(1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7127546
(1S,5S,6R,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6957614
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953750

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 18390635) is (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)=CCC[C@@H](C)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O.
What is the InChIKey of (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is AYRGGDSIYYYSRA-QFRSUPTLSA-M. The full InChI is InChI=1S/C17H23NO4/c1-10(2)5-4-6-11(3)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h5,7-8,11-14H,4,6,9H2,1-3H3,(H,20,21)/p-1/t11-,12+,13-,14-,17-/m1/s1.
What are the key properties of (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 18390635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).