(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane

C21H28O3S — CID 73351396

IUPAC(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESC[C@H]1[C@@H](Sc2ccccc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIInChI=1S/C21H28O3S/c1-13-9-10-17-14(2)18(25-15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyVHGKAWIAXHOJIT-BLWYLUKMSA-N
MW360.52 g/mol
LogP5.06
Rot. Bonds2

About (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane

(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (PubChem CID 73351396) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
PubChem CID73351396
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESC[C@H]1[C@@H](Sc2ccccc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIInChI=1S/C21H28O3S/c1-13-9-10-17-14(2)18(25-15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyVHGKAWIAXHOJIT-BLWYLUKMSA-N
XLogP5.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (CID 73351396) is (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is C[C@H]1[C@@H](Sc2ccccc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The InChIKey is VHGKAWIAXHOJIT-BLWYLUKMSA-N. The full InChI is InChI=1S/C21H28O3S/c1-13-9-10-17-14(2)18(25-15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane has a molecular weight of 360.52 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is sourced from PubChem (CID 73351396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).