(1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane

C30H50O — CID 146265294

IUPAC(1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane
SMILESCC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C6OC6CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C30H50O/c1-18(2)19-11-13-27(5)15-16-28(6)20(24(19)27)9-10-23-29(28,7)14-12-22-26(3,4)17-21-25(31-21)30(22,23)8/h18-25H,9-17H2,1-8H3/t19-,20+,21?,22-,23-,24+,25?,27+,28+,29+,30-/m0/s1
InChIKeyHTINPLWBKDGVAW-NWUAXRNMSA-N
MW426.73 g/mol
LogP8.12
Rot. Bonds1

About (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane

(1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane (PubChem CID 146265294) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane.

Molecular Properties

Compound Name(1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane
PubChem CID146265294
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane
SMILESCC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C6OC6CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C30H50O/c1-18(2)19-11-13-27(5)15-16-28(6)20(24(19)27)9-10-23-29(28,7)14-12-22-26(3,4)17-21-25(31-21)30(22,23)8/h18-25H,9-17H2,1-8H3/t19-,20+,21?,22-,23-,24+,25?,27+,28+,29+,30-/m0/s1
InChIKeyHTINPLWBKDGVAW-NWUAXRNMSA-N
XLogP8.12
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 ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane?
The IUPAC name of (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane (CID 146265294) is (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane.
What is the SMILES notation for (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane?
The canonical SMILES for (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane is CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C6OC6CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane?
The InChIKey is HTINPLWBKDGVAW-NWUAXRNMSA-N. The full InChI is InChI=1S/C30H50O/c1-18(2)19-11-13-27(5)15-16-28(6)20(24(19)27)9-10-23-29(28,7)14-12-22-26(3,4)17-21-25(31-21)30(22,23)8/h18-25H,9-17H2,1-8H3/t19-,20+,21?,22-,23-,24+,25?,27+,28+,29+,30-/m0/s1.
What are the key properties of (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane?
(1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane has a molecular weight of 426.73 g/mol, XLogP of 8.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane is sourced from PubChem (CID 146265294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).