(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

C21H25NO3S2 — CID 10046774

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-hydroxy-5-phenylsulfanylpent-4-en-1-one
SMILESCC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)C[C@@H](O)/C=C/Sc1ccccc1
InChIInChI=1S/C21H25NO3S2/c1-20(2)14-8-10-21(20)17(12-14)25-19(26)22(21)18(24)13-15(23)9-11-27-16-6-4-3-5-7-16/h3-7,9,11,14-15,17,23H,8,10,12-13H2,1-2H3/b11-9+/t14-,15+,17-,21-/m1/s1
InChIKeyRQIQPUHDJJBIAI-XCVGNVQGSA-N
MW403.57 g/mol
LogP4.13
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-hydroxy-5-phenylsulfanylpent-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-hydroxy-5-phenylsulfanylpent-4-en-1-one (PubChem CID 10046774) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 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-hydroxy-5-phenylsulfanylpent-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-hydroxy-5-phenylsulfanylpent-4-en-1-one
PubChem CID10046774
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
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-hydroxy-5-phenylsulfanylpent-4-en-1-one
SMILESCC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)C[C@@H](O)/C=C/Sc1ccccc1
InChIInChI=1S/C21H25NO3S2/c1-20(2)14-8-10-21(20)17(12-14)25-19(26)22(21)18(24)13-15(23)9-11-27-16-6-4-3-5-7-16/h3-7,9,11,14-15,17,23H,8,10,12-13H2,1-2H3/b11-9+/t14-,15+,17-,21-/m1/s1
InChIKeyRQIQPUHDJJBIAI-XCVGNVQGSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-5-phenylsulfanylpent-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-hydroxyhept-4-en-1-one
CID 10245650
(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
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
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
1-(1-adamantyl)-3-phenylsulfanylprop-2-en-1-ol
CID 146037742
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
carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
CID 70566873
(1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
CID 11111741
[(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
CID 101167791

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-hydroxy-5-phenylsulfanylpent-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-hydroxy-5-phenylsulfanylpent-4-en-1-one (CID 10046774) 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-hydroxy-5-phenylsulfanylpent-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-hydroxy-5-phenylsulfanylpent-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-hydroxy-5-phenylsulfanylpent-4-en-1-one is CC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)C[C@@H](O)/C=C/Sc1ccccc1.
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-hydroxy-5-phenylsulfanylpent-4-en-1-one?
The InChIKey is RQIQPUHDJJBIAI-XCVGNVQGSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-20(2)14-8-10-21(20)17(12-14)25-19(26)22(21)18(24)13-15(23)9-11-27-16-6-4-3-5-7-16/h3-7,9,11,14-15,17,23H,8,10,12-13H2,1-2H3/b11-9+/t14-,15+,17-,21-/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-hydroxy-5-phenylsulfanylpent-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-hydroxy-5-phenylsulfanylpent-4-en-1-one has a molecular weight of 403.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-hydroxy-5-phenylsulfanylpent-4-en-1-one is sourced from PubChem (CID 10046774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).