(1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C16H23NO4 — CID 10040048

IUPAC(1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC/C=C/[C@@H](O)CC(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C16H23NO4/c1-4-5-11(18)9-13(19)17-14(20)21-12-8-10-6-7-16(12,17)15(10,2)3/h4-5,10-12,18H,6-9H2,1-3H3/b5-4+/t10-,11-,12-,16-/m1/s1
InChIKeyWUCIJFGJTADBBC-IAIFAMFNSA-N
MW293.36 g/mol
LogP2.24
Rot. Bonds3

About (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

(1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 10040048) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID10040048
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC/C=C/[C@@H](O)CC(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C16H23NO4/c1-4-5-11(18)9-13(19)17-14(20)21-12-8-10-6-7-16(12,17)15(10,2)3/h4-5,10-12,18H,6-9H2,1-3H3/b5-4+/t10-,11-,12-,16-/m1/s1
InChIKeyWUCIJFGJTADBBC-IAIFAMFNSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 10040048) is (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is C/C=C/[C@@H](O)CC(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is WUCIJFGJTADBBC-IAIFAMFNSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-5-11(18)9-13(19)17-14(20)21-12-8-10-6-7-16(12,17)15(10,2)3/h4-5,10-12,18H,6-9H2,1-3H3/b5-4+/t10-,11-,12-,16-/m1/s1.
What are the key properties of (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 293.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-2-[(E,3S)-3-hydroxyhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 10040048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).