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

C17H25NO3S — CID 10245650

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-hydroxyhept-4-en-1-one
SMILESCC/C=C/[C@H](O)CC(=O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C17H25NO3S/c1-4-5-6-12(19)10-14(20)18-15(22)21-13-9-11-7-8-17(13,18)16(11,2)3/h5-6,11-13,19H,4,7-10H2,1-3H3/b6-5+/t11-,12+,13-,17-/m1/s1
InChIKeyOVSQDIUQKZPYRT-HHNUNDILSA-N
MW323.46 g/mol
LogP2.79
Rot. Bonds4

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-hydroxyhept-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-hydroxyhept-4-en-1-one (PubChem CID 10245650) has the molecular formula C17H25NO3S and a molecular weight of 323.46 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-hydroxyhept-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-hydroxyhept-4-en-1-one
PubChem CID10245650
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
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-hydroxyhept-4-en-1-one
SMILESCC/C=C/[C@H](O)CC(=O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C17H25NO3S/c1-4-5-6-12(19)10-14(20)18-15(22)21-13-9-11-7-8-17(13,18)16(11,2)3/h5-6,11-13,19H,4,7-10H2,1-3H3/b6-5+/t11-,12+,13-,17-/m1/s1
InChIKeyOVSQDIUQKZPYRT-HHNUNDILSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.79
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'}

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

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Related Compounds

(E,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhex-4-en-1-one
CID 10086670
(E,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-5-phenylsulfanylpent-4-en-1-one
CID 10046774
1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]ethanone
CID 10263649
(E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one
CID 100966904
(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one
CID 10905978
(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione
CID 10428782
ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate
CID 11280148
10,10-dimethyl-2-[(E)-1-phenylhex-5-en-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 135079036
(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
CID 53362631
(3S)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxypentan-1-one
CID 102091390
(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266442
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
CID 15628396

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-hydroxyhept-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-hydroxyhept-4-en-1-one (CID 10245650) 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-hydroxyhept-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-hydroxyhept-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-hydroxyhept-4-en-1-one is CC/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-hydroxyhept-4-en-1-one?
The InChIKey is OVSQDIUQKZPYRT-HHNUNDILSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-4-5-6-12(19)10-14(20)18-15(22)21-13-9-11-7-8-17(13,18)16(11,2)3/h5-6,11-13,19H,4,7-10H2,1-3H3/b6-5+/t11-,12+,13-,17-/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-hydroxyhept-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-hydroxyhept-4-en-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.79, 4 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-hydroxyhept-4-en-1-one is sourced from PubChem (CID 10245650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).