[2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate

C25H44O5 — CID 123179279

IUPAC[2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate
SMILESCCCC1C(C)CCC2(C)C3C(C)CC(C(OC(C)=O)C(C)(C)O)OC3C(O)C12C
InChIInChI=1S/C25H44O5/c1-9-10-17-14(2)11-12-24(7)19-15(3)13-18(22(23(5,6)28)29-16(4)26)30-20(19)21(27)25(17,24)8/h14-15,17-22,27-28H,9-13H2,1-8H3
InChIKeyUVBLAWRRKGUTIJ-UHFFFAOYSA-N
MW424.62 g/mol
LogP4.33
Rot. Bonds5

About [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate

[2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate (PubChem CID 123179279) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate
PubChem CID123179279
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name[2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate
SMILESCCCC1C(C)CCC2(C)C3C(C)CC(C(OC(C)=O)C(C)(C)O)OC3C(O)C12C
InChIInChI=1S/C25H44O5/c1-9-10-17-14(2)11-12-24(7)19-15(3)13-18(22(23(5,6)28)29-16(4)26)30-20(19)21(27)25(17,24)8/h14-15,17-22,27-28H,9-13H2,1-8H3
InChIKeyUVBLAWRRKGUTIJ-UHFFFAOYSA-N
XLogP4.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate with MolForge

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Related Compounds

[2-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate
CID 122182473
[3-[(2R,3aS,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-2-yl]-2,3,4-trihydroxybutyl] acetate
CID 122182474
[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-fluoro-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58469812
[1-(6-Butan-2-yl-5-ethyl-7-hydroxy-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-fluoroethyl] acetate
CID 123619827
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17,18-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 58468937
[(1S)-1-[(2R,4R,4bS,8S)-4,4b-dimethyl-8-[2-(2,2,6-trimethylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a,9,9a-decahydro-2H-indeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate
CID 68246416
[(1S)-1-[(2R,4R,4bR,8S,8aS)-8-[2-[(3S)-3-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-4,4b,8a-trimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] acetate
CID 68246419
[(1S)-2-hydroxy-2-methyl-1-[(1S,6R,8R,10S,13S)-8,10,13,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-6-yl]propyl] acetate
CID 68246508
[(1S)-2-hydroxy-1-[(1S,6R,8R,10S,13R,17S)-17-hydroxy-8,10,13,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-6-yl]-2-methylpropyl] acetate
CID 68246730
[(1S)-1-[(1R,2S,3R,4S,6R,8R,9R,10R,13R,14S,17S,19R)-3,17-dihydroxy-2,8,10,13,14,18,18-heptamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-6-yl]-2-hydroxy-2-methylpropyl] propanoate
CID 68246796
[(1S)-3-[2-[(2R,4R,4bS,8S,9aR)-2-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,4b-dimethyl-3,4,4a,5,6,7,8,8a,9,9a-decahydro-2H-indeno[2,1-b]pyran-8-yl]ethyl]-2,2,4-trimethylcyclohexyl] acetate
CID 68246879
[(1S)-1-[(2R,4R,4bR,8S,8aR)-8a-(hydroxymethyl)-8-[2-[(3S)-3-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-4,4b-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl]-2-hydroxy-2-methylpropyl] propanoate
CID 68246980

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate?
The IUPAC name of [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate (CID 123179279) is [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate.
What is the SMILES notation for [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate?
The canonical SMILES for [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate is CCCC1C(C)CCC2(C)C3C(C)CC(C(OC(C)=O)C(C)(C)O)OC3C(O)C12C.
What is the InChIKey of [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate?
The InChIKey is UVBLAWRRKGUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5/c1-9-10-17-14(2)11-12-24(7)19-15(3)13-18(22(23(5,6)28)29-16(4)26)30-20(19)21(27)25(17,24)8/h14-15,17-22,27-28H,9-13H2,1-8H3.
What are the key properties of [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate?
[2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate has a molecular weight of 424.62 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(9-hydroxy-4,4b,7,8a-tetramethyl-8-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydroindeno[2,1-b]pyran-2-yl)-2-methylpropyl] acetate is sourced from PubChem (CID 123179279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).