(1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane

C30H50O — CID 14544119

IUPAC(1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane
SMILESCC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C
InChIInChI=1S/C30H50O/c1-19(2)20-10-11-22-26(20,5)16-17-27(6)23-13-12-21-25(3,4)14-9-15-28(21,7)30(23)24(31-30)18-29(22,27)8/h19-24H,9-18H2,1-8H3/t20-,21+,22-,23-,24-,26-,27-,28+,29+,30+/m1/s1
InChIKeyIGKBLEWOHNKDGR-KCBMXMAWSA-N
MW426.73 g/mol
LogP8.27
Rot. Bonds1

About (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane

(1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane (PubChem CID 14544119) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane.

Molecular Properties

Compound Name(1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane
PubChem CID14544119
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane
SMILESCC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C
InChIInChI=1S/C30H50O/c1-19(2)20-10-11-22-26(20,5)16-17-27(6)23-13-12-21-25(3,4)14-9-15-28(21,7)30(23)24(31-30)18-29(22,27)8/h19-24H,9-18H2,1-8H3/t20-,21+,22-,23-,24-,26-,27-,28+,29+,30+/m1/s1
InChIKeyIGKBLEWOHNKDGR-KCBMXMAWSA-N
XLogP8.27
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane?
The IUPAC name of (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane (CID 14544119) is (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane.
What is the SMILES notation for (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane?
The canonical SMILES for (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane is CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C.
What is the InChIKey of (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane?
The InChIKey is IGKBLEWOHNKDGR-KCBMXMAWSA-N. The full InChI is InChI=1S/C30H50O/c1-19(2)20-10-11-22-26(20,5)16-17-27(6)23-13-12-21-25(3,4)14-9-15-28(21,7)30(23)24(31-30)18-29(22,27)8/h19-24H,9-18H2,1-8H3/t20-,21+,22-,23-,24-,26-,27-,28+,29+,30+/m1/s1.
What are the key properties of (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane?
(1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane has a molecular weight of 426.73 g/mol, XLogP of 8.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,6R,9R,10R,13R,14R,17S,22S)-5,10,13,18,18,22-hexamethyl-9-propan-2-yl-2-oxahexacyclo[12.8.0.01,3.05,13.06,10.017,22]docosane is sourced from PubChem (CID 14544119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).