(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane

C19H36 — CID 59096410

IUPAC(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane
SMILESCC1CC(C)CC2(C)C[C@@H](C)C[C@@H](C)CC(C)(C1)C2
InChIInChI=1S/C19H36/c1-14-7-15(2)10-19(6)12-17(4)8-16(3)11-18(5,9-14)13-19/h14-17H,7-13H2,1-6H3/t14-,15+,16?,17?,18?,19?
InChIKeyMSFJLGCOKQMBAX-UDMZOXDJSA-N
MW264.50 g/mol
LogP6.30
Rot. Bonds

About (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane

(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane (PubChem CID 59096410) has the molecular formula C19H36 and a molecular weight of 264.50 g/mol. Its IUPAC name is (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane.

Molecular Properties

Compound Name(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane
PubChem CID59096410
Molecular FormulaC19H36
Molecular Weight264.50 g/mol
Exact Mass264.28
IUPAC Name(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane
SMILESCC1CC(C)CC2(C)C[C@@H](C)C[C@@H](C)CC(C)(C1)C2
InChIInChI=1S/C19H36/c1-14-7-15(2)10-19(6)12-17(4)8-16(3)11-18(5,9-14)13-19/h14-17H,7-13H2,1-6H3/t14-,15+,16?,17?,18?,19?
InChIKeyMSFJLGCOKQMBAX-UDMZOXDJSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane?
The IUPAC name of (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane (CID 59096410) is (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane.
What is the SMILES notation for (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane?
The canonical SMILES for (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane is CC1CC(C)CC2(C)C[C@@H](C)C[C@@H](C)CC(C)(C1)C2.
What is the InChIKey of (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane?
The InChIKey is MSFJLGCOKQMBAX-UDMZOXDJSA-N. The full InChI is InChI=1S/C19H36/c1-14-7-15(2)10-19(6)12-17(4)8-16(3)11-18(5,9-14)13-19/h14-17H,7-13H2,1-6H3/t14-,15+,16?,17?,18?,19?.
What are the key properties of (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane?
(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane has a molecular weight of 264.50 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane is sourced from PubChem (CID 59096410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).