(1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid

C17H26O4S — CID 142235496

IUPAC(1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid
SMILESC[C@H]1OC(=O)[C@@H]2C[C@]3(C)CSCC[C@H]3[C@](C)(C(=O)O)CC[C@@H]12
InChIInChI=1S/C17H26O4S/c1-10-11-4-6-17(3,15(19)20)13-5-7-22-9-16(13,2)8-12(11)14(18)21-10/h10-13H,4-9H2,1-3H3,(H,19,20)/t10-,11+,12-,13-,16-,17-/m1/s1
InChIKeyNKZRIFNCDDLAKL-CKWDUUQCSA-N
MW326.46 g/mol
LogP3.20
Rot. Bonds1

About (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid

(1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid (PubChem CID 142235496) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid
PubChem CID142235496
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name(1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid
SMILESC[C@H]1OC(=O)[C@@H]2C[C@]3(C)CSCC[C@H]3[C@](C)(C(=O)O)CC[C@@H]12
InChIInChI=1S/C17H26O4S/c1-10-11-4-6-17(3,15(19)20)13-5-7-22-9-16(13,2)8-12(11)14(18)21-10/h10-13H,4-9H2,1-3H3,(H,19,20)/t10-,11+,12-,13-,16-,17-/m1/s1
InChIKeyNKZRIFNCDDLAKL-CKWDUUQCSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid?
The IUPAC name of (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid (CID 142235496) is (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid.
What is the SMILES notation for (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid?
The canonical SMILES for (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid is C[C@H]1OC(=O)[C@@H]2C[C@]3(C)CSCC[C@H]3[C@](C)(C(=O)O)CC[C@@H]12.
What is the InChIKey of (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid?
The InChIKey is NKZRIFNCDDLAKL-CKWDUUQCSA-N. The full InChI is InChI=1S/C17H26O4S/c1-10-11-4-6-17(3,15(19)20)13-5-7-22-9-16(13,2)8-12(11)14(18)21-10/h10-13H,4-9H2,1-3H3,(H,19,20)/t10-,11+,12-,13-,16-,17-/m1/s1.
What are the key properties of (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid?
(1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid has a molecular weight of 326.46 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid is sourced from PubChem (CID 142235496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).