cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane

C40H78 — CID 162940926

IUPACcis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
SMILESCC1CCCC(C)(C)[C@@H]1CC[C@@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C40H78/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h31-38H,11-30H2,1-10H3/t31-,32+,33-,34-,35-,36?,37+,38+/m0/s1
InChIKeyKINNMTBWIQCDPS-DHHYUGMQSA-N
MW559.06 g/mol
LogP13.92
Rot. Bonds19

About cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane

cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane (PubChem CID 162940926) has the molecular formula C40H78 and a molecular weight of 559.06 g/mol. Its IUPAC name is cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane.

Molecular Properties

Compound Namecis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
PubChem CID162940926
Molecular FormulaC40H78
Molecular Weight559.06 g/mol
Exact Mass558.61
IUPAC Namecis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
SMILESCC1CCCC(C)(C)[C@@H]1CC[C@@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C40H78/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h31-38H,11-30H2,1-10H3/t31-,32+,33-,34-,35-,36?,37+,38+/m0/s1
InChIKeyKINNMTBWIQCDPS-DHHYUGMQSA-N
XLogP13.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane?
The IUPAC name of cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane (CID 162940926) is cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane.
What is the SMILES notation for cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane?
The canonical SMILES for cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane is CC1CCCC(C)(C)[C@@H]1CC[C@@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C.
What is the InChIKey of cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane?
The InChIKey is KINNMTBWIQCDPS-DHHYUGMQSA-N. The full InChI is InChI=1S/C40H78/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h31-38H,11-30H2,1-10H3/t31-,32+,33-,34-,35-,36?,37+,38+/m0/s1.
What are the key properties of cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane?
cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane has a molecular weight of 559.06 g/mol, XLogP of 13.92, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane is sourced from PubChem (CID 162940926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).