(8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane

C20H26 — CID 166442312

IUPAC(8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane
SMILESc1ccc(C[C@@]23C[C@@H]2CC24CCCCCC[C@H]2[C@H]43)cc1
InChIInChI=1S/C20H26/c1-2-7-11-19-13-16-14-20(16,18(19)17(19)10-6-1)12-15-8-4-3-5-9-15/h3-5,8-9,16-18H,1-2,6-7,10-14H2/t16-,17-,18+,19?,20+/m0/s1
InChIKeyOCESSDDXTCLJHC-XEOGZFBHSA-N
MW266.43 g/mol
LogP5.23
Rot. Bonds2

About (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane

(8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane (PubChem CID 166442312) has the molecular formula C20H26 and a molecular weight of 266.43 g/mol. Its IUPAC name is (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane.

Molecular Properties

Compound Name(8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane
PubChem CID166442312
Molecular FormulaC20H26
Molecular Weight266.43 g/mol
Exact Mass266.20
IUPAC Name(8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane
SMILESc1ccc(C[C@@]23C[C@@H]2CC24CCCCCC[C@H]2[C@H]43)cc1
InChIInChI=1S/C20H26/c1-2-7-11-19-13-16-14-20(16,18(19)17(19)10-6-1)12-15-8-4-3-5-9-15/h3-5,8-9,16-18H,1-2,6-7,10-14H2/t16-,17-,18+,19?,20+/m0/s1
InChIKeyOCESSDDXTCLJHC-XEOGZFBHSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane?
The IUPAC name of (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane (CID 166442312) is (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane.
What is the SMILES notation for (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane?
The canonical SMILES for (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane is c1ccc(C[C@@]23C[C@@H]2CC24CCCCCC[C@H]2[C@H]43)cc1.
What is the InChIKey of (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane?
The InChIKey is OCESSDDXTCLJHC-XEOGZFBHSA-N. The full InChI is InChI=1S/C20H26/c1-2-7-11-19-13-16-14-20(16,18(19)17(19)10-6-1)12-15-8-4-3-5-9-15/h3-5,8-9,16-18H,1-2,6-7,10-14H2/t16-,17-,18+,19?,20+/m0/s1.
What are the key properties of (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane?
(8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane has a molecular weight of 266.43 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane is sourced from PubChem (CID 166442312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).