(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

C16H23NO3S — CID 10086670

IUPAC(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
SMILESC/C=C/[C@@H](O)CC(=O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C16H23NO3S/c1-4-5-11(18)9-13(19)17-14(21)20-12-8-10-6-7-16(12,17)15(10,2)3/h4-5,10-12,18H,6-9H2,1-3H3/b5-4+/t10-,11-,12-,16-/m1/s1
InChIKeyKRVLMZIJINFWIT-IAIFAMFNSA-N
MW309.43 g/mol
LogP2.40
Rot. Bonds3

About (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

(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 (PubChem CID 10086670) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10086670
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(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
SMILESC/C=C/[C@@H](O)CC(=O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C16H23NO3S/c1-4-5-11(18)9-13(19)17-14(21)20-12-8-10-6-7-16(12,17)15(10,2)3/h4-5,10-12,18H,6-9H2,1-3H3/b5-4+/t10-,11-,12-,16-/m1/s1
InChIKeyKRVLMZIJINFWIT-IAIFAMFNSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.40
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,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 with MolForge

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Related Compounds

(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
(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
(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
1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]ethanone
CID 10263649
(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
(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
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
(3R)-3-hydroxyhex-4-enoic acid
CID 54147030
(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione
CID 91460703

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/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,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?
The InChIKey is KRVLMZIJINFWIT-IAIFAMFNSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-5-11(18)9-13(19)17-14(21)20-12-8-10-6-7-16(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 (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?
(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 has a molecular weight of 309.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10086670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).