(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one

C18H27NO3S — CID 10382456

IUPAC(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one
SMILESCCC/C=C/[C@H](O)CC(=O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C18H27NO3S/c1-4-5-6-7-13(20)11-15(21)19-16(23)22-14-10-12-8-9-18(14,19)17(12,2)3/h6-7,12-14,20H,4-5,8-11H2,1-3H3/b7-6+/t12-,13+,14-,18-/m1/s1
InChIKeyZBFHTDVKJYNZSU-FXFFGHFFSA-N
MW337.49 g/mol
LogP3.18
Rot. Bonds5

About (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one

(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one (PubChem CID 10382456) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one.

Molecular Properties

Compound Name(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one
PubChem CID10382456
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one
SMILESCCC/C=C/[C@H](O)CC(=O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C18H27NO3S/c1-4-5-6-7-13(20)11-15(21)19-16(23)22-14-10-12-8-9-18(14,19)17(12,2)3/h6-7,12-14,20H,4-5,8-11H2,1-3H3/b7-6+/t12-,13+,14-,18-/m1/s1
InChIKeyZBFHTDVKJYNZSU-FXFFGHFFSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one?
The IUPAC name of (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one (CID 10382456) is (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one.
What is the SMILES notation for (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one?
The canonical SMILES for (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one is CCC/C=C/[C@H](O)CC(=O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one?
The InChIKey is ZBFHTDVKJYNZSU-FXFFGHFFSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-4-5-6-7-13(20)11-15(21)19-16(23)22-14-10-12-8-9-18(14,19)17(12,2)3/h6-7,12-14,20H,4-5,8-11H2,1-3H3/b7-6+/t12-,13+,14-,18-/m1/s1.
What are the key properties of (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one?
(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one has a molecular weight of 337.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyoct-4-en-1-one is sourced from PubChem (CID 10382456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).