[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate

C29H44O8 — CID 85261348

IUPAC[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate
SMILESCC(=O)OCC1(O)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O)C1=CC(=O)OC1OC(C)=O
InChIInChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3
InChIKeyCQEKWFACITVTKT-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.06
Rot. Bonds6

About [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate

[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate (PubChem CID 85261348) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate
PubChem CID85261348
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate
SMILESCC(=O)OCC1(O)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O)C1=CC(=O)OC1OC(C)=O
InChIInChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3
InChIKeyCQEKWFACITVTKT-UHFFFAOYSA-N
XLogP4.06
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate
CID 162888636
(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 163048111
[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate
CID 101189712
[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
CID 10553502
[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate
CID 10838647
(2R,3R,3aS,5aR,9aR,9bS)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 15119526
(2S,3S,3aR,5aS,9aS,9bR)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 11326641
[(1S)-2-[(2S,3S,3aR,5aS,9aS,9bR)-2-formyl-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-(furan-3-yl)ethyl] acetate
CID 15119527
3-[(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 122180206
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate
CID 102064052
(5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 72758023

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate?
The IUPAC name of [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate (CID 85261348) is [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate.
What is the SMILES notation for [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate?
The canonical SMILES for [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate is CC(=O)OCC1(O)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O)C1=CC(=O)OC1OC(C)=O.
What is the InChIKey of [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate?
The InChIKey is CQEKWFACITVTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3.
What are the key properties of [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate?
[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate has a molecular weight of 520.66 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate is sourced from PubChem (CID 85261348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).