(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate

C20H32O5 — CID 153379150

IUPAC(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate
SMILESCC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C2C(=O)CC(C)OC12C
InChIInChI=1S/C20H32O5/c1-11-10-13(22)15-19(5)9-7-8-18(3,4)16(19)14(23)17(24-12(2)21)20(15,6)25-11/h11,14-17,23H,7-10H2,1-6H3
InChIKeyRPJFLABGHWWWJI-UHFFFAOYSA-N
MW352.47 g/mol
LogP2.88
Rot. Bonds1

About (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate

(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate (PubChem CID 153379150) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate.

Molecular Properties

Compound Name(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate
PubChem CID153379150
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate
SMILESCC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C2C(=O)CC(C)OC12C
InChIInChI=1S/C20H32O5/c1-11-10-13(22)15-19(5)9-7-8-18(3,4)16(19)14(23)17(24-12(2)21)20(15,6)25-11/h11,14-17,23H,7-10H2,1-6H3
InChIKeyRPJFLABGHWWWJI-UHFFFAOYSA-N
XLogP2.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
CID 54145227
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836
2-[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]acetic acid
CID 175793664
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
CID 537623
methyl (1aS,2S,2aS,6aS,7R,7aR)-2-hydroxy-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene-7-carboxylate
CID 134872616
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
2-[[3-[[(3R,4aS,5S,6S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]oxy]-2-acetyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10326506
(6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl) acetate
CID 56674204
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107
[(1R,4R,9R,10S,11R,12R,13S,15R,16R)-11,12,16-trihydroxy-5,5,9-trimethyl-14-methylidene-2-oxo-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 25209066
[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 13471792
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate?
The IUPAC name of (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate (CID 153379150) is (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate.
What is the SMILES notation for (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate?
The canonical SMILES for (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate is CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C2C(=O)CC(C)OC12C.
What is the InChIKey of (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate?
The InChIKey is RPJFLABGHWWWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-11-10-13(22)15-19(5)9-7-8-18(3,4)16(19)14(23)17(24-12(2)21)20(15,6)25-11/h11,14-17,23H,7-10H2,1-6H3.
What are the key properties of (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate?
(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate has a molecular weight of 352.47 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate is sourced from PubChem (CID 153379150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).