(1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane

C21H34 — CID 163664655

IUPAC(1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane
SMILESCCC1[C@H]2[C@@H]3CCCCC3C3C4C(C)[C@](C)(CC)C41[C@@]32C
InChIInChI=1S/C21H34/c1-6-15-17-13-10-8-9-11-14(13)18-16-12(3)19(4,7-2)21(15,16)20(17,18)5/h12-18H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-,18?,19+,20-,21?/m1/s1
InChIKeyIXIZVUZBDCSRPM-YAEPRZORSA-N
MW286.50 g/mol
LogP5.77
Rot. Bonds2

About (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane

(1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane (PubChem CID 163664655) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane.

Molecular Properties

Compound Name(1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane
PubChem CID163664655
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name(1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane
SMILESCCC1[C@H]2[C@@H]3CCCCC3C3C4C(C)[C@](C)(CC)C41[C@@]32C
InChIInChI=1S/C21H34/c1-6-15-17-13-10-8-9-11-14(13)18-16-12(3)19(4,7-2)21(15,16)20(17,18)5/h12-18H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-,18?,19+,20-,21?/m1/s1
InChIKeyIXIZVUZBDCSRPM-YAEPRZORSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane?
The IUPAC name of (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane (CID 163664655) is (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane.
What is the SMILES notation for (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane?
The canonical SMILES for (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane is CCC1[C@H]2[C@@H]3CCCCC3C3C4C(C)[C@](C)(CC)C41[C@@]32C.
What is the InChIKey of (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane?
The InChIKey is IXIZVUZBDCSRPM-YAEPRZORSA-N. The full InChI is InChI=1S/C21H34/c1-6-15-17-13-10-8-9-11-14(13)18-16-12(3)19(4,7-2)21(15,16)20(17,18)5/h12-18H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-,18?,19+,20-,21?/m1/s1.
What are the key properties of (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane?
(1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane has a molecular weight of 286.50 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11S,14R)-11,13-diethyl-10,11,14-trimethylpentacyclo[6.5.1.02,7.09,12.012,14]tetradecane is sourced from PubChem (CID 163664655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).