(1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one

C17H21NO2S — CID 10614410

IUPAC(1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one
SMILESC=C(C)[C@@]1(C)CC2c3ccccc3N(C)C(=O)[C@@]1(C)S2=O
InChIInChI=1S/C17H21NO2S/c1-11(2)16(3)10-14-12-8-6-7-9-13(12)18(5)15(19)17(16,4)21(14)20/h6-9,14H,1,10H2,2-5H3/t14?,16-,17-,21?/m1/s1
InChIKeySANUYLDNINCJMO-ABLWEVDZSA-N
MW303.43 g/mol
LogP3.20
Rot. Bonds1

About (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one

(1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one (PubChem CID 10614410) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one.

Molecular Properties

Compound Name(1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one
PubChem CID10614410
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name(1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one
SMILESC=C(C)[C@@]1(C)CC2c3ccccc3N(C)C(=O)[C@@]1(C)S2=O
InChIInChI=1S/C17H21NO2S/c1-11(2)16(3)10-14-12-8-6-7-9-13(12)18(5)15(19)17(16,4)21(14)20/h6-9,14H,1,10H2,2-5H3/t14?,16-,17-,21?/m1/s1
InChIKeySANUYLDNINCJMO-ABLWEVDZSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one?
The IUPAC name of (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one (CID 10614410) is (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one.
What is the SMILES notation for (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one?
The canonical SMILES for (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one is C=C(C)[C@@]1(C)CC2c3ccccc3N(C)C(=O)[C@@]1(C)S2=O.
What is the InChIKey of (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one?
The InChIKey is SANUYLDNINCJMO-ABLWEVDZSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-11(2)16(3)10-14-12-8-6-7-9-13(12)18(5)15(19)17(16,4)21(14)20/h6-9,14H,1,10H2,2-5H3/t14?,16-,17-,21?/m1/s1.
What are the key properties of (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one?
(1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one has a molecular weight of 303.43 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-8,10,11-trimethyl-13-oxo-11-prop-1-en-2-yl-13lambda4-thia-8-azatricyclo[8.2.1.02,7]trideca-2,4,6-trien-9-one is sourced from PubChem (CID 10614410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).