1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane

C30H50O — CID 162895785

IUPAC1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane
SMILESCC(C)C12CCC3C4(C)CCC5C6(C)CCCC(C)(C)C6CCC5(C)C4(C)CCC31O2
InChIInChI=1S/C30H50O/c1-20(2)29-17-12-23-27(7)16-11-22-25(5)14-9-13-24(3,4)21(25)10-15-26(22,6)28(27,8)18-19-30(23,29)31-29/h20-23H,9-19H2,1-8H3
InChIKeyCJXHILZQEKJJEE-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.41
Rot. Bonds1

About 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane

1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane (PubChem CID 162895785) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane.

Molecular Properties

Compound Name1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane
PubChem CID162895785
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane
SMILESCC(C)C12CCC3C4(C)CCC5C6(C)CCCC(C)(C)C6CCC5(C)C4(C)CCC31O2
InChIInChI=1S/C30H50O/c1-20(2)29-17-12-23-27(7)16-11-22-25(5)14-9-13-24(3,4)21(25)10-15-26(22,6)28(27,8)18-19-30(23,29)31-29/h20-23H,9-19H2,1-8H3
InChIKeyCJXHILZQEKJJEE-UHFFFAOYSA-N
XLogP8.41
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 ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane with MolForge

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Related Compounds

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(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
CID 21159071
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CID 162856905
2-[13b-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
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(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772
(3R,4aR,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134450924
(3S,4aS,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 10039893
(3S,4aR,6aR,10aR,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 11872219
14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one
CID 78200701
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CID 124936291
(3R,3aR,5aR,5bR,11aS,13bS)-3-ethyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
CID 91747701

Frequently Asked Questions

What is the IUPAC name of 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane?
The IUPAC name of 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane (CID 162895785) is 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane.
What is the SMILES notation for 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane?
The canonical SMILES for 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane is CC(C)C12CCC3C4(C)CCC5C6(C)CCCC(C)(C)C6CCC5(C)C4(C)CCC31O2.
What is the InChIKey of 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane?
The InChIKey is CJXHILZQEKJJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O/c1-20(2)29-17-12-23-27(7)16-11-22-25(5)14-9-13-24(3,4)21(25)10-15-26(22,6)28(27,8)18-19-30(23,29)31-29/h20-23H,9-19H2,1-8H3.
What are the key properties of 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane?
1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane has a molecular weight of 426.73 g/mol, XLogP of 8.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,11,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane is sourced from PubChem (CID 162895785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).