(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

C12H17NO2S — CID 10999109

IUPAC(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
SMILESCN1[C@@H]2S[C@@H]3O[C@]4(C)O[C@@]1(C)[C@@H]1[C@H]2C[C@H]3[C@H]14
InChIInChI=1S/C12H17NO2S/c1-11-7-5-4-6-8(7)12(2,15-11)14-10(6)16-9(5)13(11)3/h5-10H,4H2,1-3H3/t5-,6+,7-,8-,9-,10+,11+,12-/m1/s1
InChIKeyKMPNPHVPIHLRCA-IOBMYBTDSA-N
MW239.34 g/mol
LogP1.69
Rot. Bonds

About (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

(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 (PubChem CID 10999109) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10999109
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(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
SMILESCN1[C@@H]2S[C@@H]3O[C@]4(C)O[C@@]1(C)[C@@H]1[C@H]2C[C@H]3[C@H]14
InChIInChI=1S/C12H17NO2S/c1-11-7-5-4-6-8(7)12(2,15-11)14-10(6)16-9(5)13(11)3/h5-10H,4H2,1-3H3/t5-,6+,7-,8-,9-,10+,11+,12-/m1/s1
InChIKeyKMPNPHVPIHLRCA-IOBMYBTDSA-N
XLogP1.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone
CID 102119234
1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 102119219
(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
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
CID 102119235
3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane
CID 85300047
(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
(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
(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile
CID 102119240
1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15759530
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H]2S[C@@H]3O[C@]4(C)O[C@@]1(C)[C@@H]1[C@H]2C[C@H]3[C@H]14.
What is the InChIKey of (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?
The InChIKey is KMPNPHVPIHLRCA-IOBMYBTDSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-11-7-5-4-6-8(7)12(2,15-11)14-10(6)16-9(5)13(11)3/h5-10H,4H2,1-3H3/t5-,6+,7-,8-,9-,10+,11+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 239.34 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10999109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).