(1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane

C27H28 — CID 125036273

IUPAC(1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane
SMILESc1ccc(CC23C4[C@@H]5C[C@@H]6C7C8[C@@H]9[C@@H]6[C@@H]5[C@@H]2[C@@H]9[C@@H]2[C@@H]8[C@H]5[C@H]([C@@H]23)[C@H]4C[C@@H]75)cc1
InChIInChI=1S/C27H28/c1-2-4-9(5-3-1)8-27-24-12-6-10-14-11-7-13(24)18-16(11)21-19(14)20-15(10)17(12)25(27)22(20)23(21)26(18)27/h1-5,10-26H,6-8H2/t10-,11+,12-,13-,14?,15+,16-,17-,18-,19?,20+,21-,22+,23+,24?,25-,26+,27?/m1/s1
InChIKeyVGIIOXNEVDKDQW-WQJNXNLYSA-N
MW352.52 g/mol
LogP4.61
Rot. Bonds2

About (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane

(1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane (PubChem CID 125036273) has the molecular formula C27H28 and a molecular weight of 352.52 g/mol. Its IUPAC name is (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane.

Molecular Properties

Compound Name(1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane
PubChem CID125036273
Molecular FormulaC27H28
Molecular Weight352.52 g/mol
Exact Mass352.22
IUPAC Name(1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane
SMILESc1ccc(CC23C4[C@@H]5C[C@@H]6C7C8[C@@H]9[C@@H]6[C@@H]5[C@@H]2[C@@H]9[C@@H]2[C@@H]8[C@H]5[C@H]([C@@H]23)[C@H]4C[C@@H]75)cc1
InChIInChI=1S/C27H28/c1-2-4-9(5-3-1)8-27-24-12-6-10-14-11-7-13(24)18-16(11)21-19(14)20-15(10)17(12)25(27)22(20)23(21)26(18)27/h1-5,10-26H,6-8H2/t10-,11+,12-,13-,14?,15+,16-,17-,18-,19?,20+,21-,22+,23+,24?,25-,26+,27?/m1/s1
InChIKeyVGIIOXNEVDKDQW-WQJNXNLYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane?
The IUPAC name of (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane (CID 125036273) is (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane.
What is the SMILES notation for (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane?
The canonical SMILES for (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane is c1ccc(CC23C4[C@@H]5C[C@@H]6C7C8[C@@H]9[C@@H]6[C@@H]5[C@@H]2[C@@H]9[C@@H]2[C@@H]8[C@H]5[C@H]([C@@H]23)[C@H]4C[C@@H]75)cc1.
What is the InChIKey of (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane?
The InChIKey is VGIIOXNEVDKDQW-WQJNXNLYSA-N. The full InChI is InChI=1S/C27H28/c1-2-4-9(5-3-1)8-27-24-12-6-10-14-11-7-13(24)18-16(11)21-19(14)20-15(10)17(12)25(27)22(20)23(21)26(18)27/h1-5,10-26H,6-8H2/t10-,11+,12-,13-,14?,15+,16-,17-,18-,19?,20+,21-,22+,23+,24?,25-,26+,27?/m1/s1.
What are the key properties of (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane?
(1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane has a molecular weight of 352.52 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane is sourced from PubChem (CID 125036273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).