(1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one

C15H23NO3S — CID 134920643

IUPAC(1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
SMILESC[C@H](S)CC(=O)N1C(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C15H23NO3S/c1-8(20)7-10(17)16-12-11(19-13(16)18)9-5-6-15(12,4)14(9,2)3/h8-9,11-12,20H,5-7H2,1-4H3/t8-,9+,11+,12+,15-/m0/s1
InChIKeyLYQMWZPVPPDFKF-UGCTXDRPSA-N
MW297.42 g/mol
LogP2.87
Rot. Bonds2

About (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one

(1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 134920643) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
PubChem CID134920643
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
SMILESC[C@H](S)CC(=O)N1C(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C15H23NO3S/c1-8(20)7-10(17)16-12-11(19-13(16)18)9-5-6-15(12,4)14(9,2)3/h8-9,11-12,20H,5-7H2,1-4H3/t8-,9+,11+,12+,15-/m0/s1
InChIKeyLYQMWZPVPPDFKF-UGCTXDRPSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one with MolForge

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Related Compounds

(1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
CID 10687811
(1S,2R,6S,7R)-7,10,10-trimethyl-5-(3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carbonyl)-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
CID 100995553
(1R,2S,6R,7S)-1,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
CID 10882763
(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
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate
CID 10959092
(6S)-7,10,10-trimethyl-4-(2-propan-2-yloxyethyl)-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-ene
CID 135014619
1,3,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undecane
CID 18711519
(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
(5R)-3,3,5-trimethyl-1-(3-methylbutanoyl)pyrrolidin-2-one
CID 67737776
1,7,7-trimethyl-3-(propan-2-ylamino)bicyclo[2.2.1]heptan-2-ol
CID 14764693
1,11,11-trimethyl-3,6-dioxatricyclo[6.2.1.02,7]undecane
CID 88759012

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one (CID 134920643) is (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one is C[C@H](S)CC(=O)N1C(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C.
What is the InChIKey of (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is LYQMWZPVPPDFKF-UGCTXDRPSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-8(20)7-10(17)16-12-11(19-13(16)18)9-5-6-15(12,4)14(9,2)3/h8-9,11-12,20H,5-7H2,1-4H3/t8-,9+,11+,12+,15-/m0/s1.
What are the key properties of (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
(1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 297.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-7,10,10-trimethyl-5-[(3S)-3-sulfanylbutanoyl]-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 134920643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).