(1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane

C11H14OS3 — CID 15973165

IUPAC(1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESC[C@]12O[C@]3(C)S[C@@H]4S[C@H](S1)[C@H]1C[C@@H]4[C@@H]3[C@H]12
InChIInChI=1S/C11H14OS3/c1-10-6-4-3-5-7(6)11(2,12-10)15-9(5)13-8(4)14-10/h4-9H,3H2,1-2H3/t4-,5+,6-,7+,8+,9-,10-,11+
InChIKeyBKZHSYAJOWJYQF-WSPNWCDISA-N
MW258.43 g/mol
LogP3.21
Rot. Bonds

About (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane

(1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (PubChem CID 15973165) has the molecular formula C11H14OS3 and a molecular weight of 258.43 g/mol. Its IUPAC name is (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.

Molecular Properties

Compound Name(1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
PubChem CID15973165
Molecular FormulaC11H14OS3
Molecular Weight258.43 g/mol
Exact Mass258.02
IUPAC Name(1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESC[C@]12O[C@]3(C)S[C@@H]4S[C@H](S1)[C@H]1C[C@@H]4[C@@H]3[C@H]12
InChIInChI=1S/C11H14OS3/c1-10-6-4-3-5-7(6)11(2,12-10)15-9(5)13-8(4)14-10/h4-9H,3H2,1-2H3/t4-,5+,6-,7+,8+,9-,10-,11+
InChIKeyBKZHSYAJOWJYQF-WSPNWCDISA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane with MolForge

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Related Compounds

(1R,2S,3S,4S,6R,7R,9S,11S)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11097258
1,11-dimethyl-8,10,12,13-tetrathiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 73209756
(1S,2R,3R,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11469877
(1S,2R,3S,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15976081
1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 102119219
(1S,2S,3S,4S,6R,7R,9S,11S)-1,11,13-trimethyl-10,12-dioxa-8-thia-13-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 10999109
(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 10729752
(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol
CID 10709798
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
1-methyltricyclo[2.1.0.02,5]pentane
CID 86129037
(3R,5S,7R,9S,10S,12R,16R,18S,20R,22S,23S,25R)-dodecacyclo[12.12.0.01,6.02,23.03,20.05,18.07,16.09,26.010,15.012,25.013,22.014,19]hexacosane
CID 163021174
3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane
CID 85300047

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The IUPAC name of (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (CID 15973165) is (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.
What is the SMILES notation for (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The canonical SMILES for (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is C[C@]12O[C@]3(C)S[C@@H]4S[C@H](S1)[C@H]1C[C@@H]4[C@@H]3[C@H]12.
What is the InChIKey of (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The InChIKey is BKZHSYAJOWJYQF-WSPNWCDISA-N. The full InChI is InChI=1S/C11H14OS3/c1-10-6-4-3-5-7(6)11(2,12-10)15-9(5)13-8(4)14-10/h4-9H,3H2,1-2H3/t4-,5+,6-,7+,8+,9-,10-,11+.
What are the key properties of (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
(1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane has a molecular weight of 258.43 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is sourced from PubChem (CID 15973165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).