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

C17H25NO4 — CID 10566667

IUPAC(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC/C=C/[C@@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C17H25NO4/c1-5-6-12(19)10(2)14(20)18-15(21)22-13-9-11-7-8-17(13,18)16(11,3)4/h5-6,10-13,19H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,17-/m1/s1
InChIKeyCFZLTPCSYIBSKA-WIJZRSKQSA-N
MW307.39 g/mol
LogP2.49
Rot. Bonds3

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

(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 10566667) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methylhex-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,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID10566667
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC/C=C/[C@@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C17H25NO4/c1-5-6-12(19)10(2)14(20)18-15(21)22-13-9-11-7-8-17(13,18)16(11,3)4/h5-6,10-13,19H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,17-/m1/s1
InChIKeyCFZLTPCSYIBSKA-WIJZRSKQSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.49
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,2R,3R)-3-hydroxy-2-methylhex-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,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 10566667) is (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methylhex-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,2R,3R)-3-hydroxy-2-methylhex-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,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is C/C=C/[C@@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is CFZLTPCSYIBSKA-WIJZRSKQSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-6-12(19)10(2)14(20)18-15(21)22-13-9-11-7-8-17(13,18)16(11,3)4/h5-6,10-13,19H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,17-/m1/s1.
What are the key properties of (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 307.39 g/mol, XLogP of 2.49, 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,2R,3R)-3-hydroxy-2-methylhex-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 10566667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).