methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate

C23H36O6 — CID 14465593

IUPACmethyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate
SMILESCOC(=O)CC1C(=O)OC2C(C)(CCC3C(C)(C)CCCC32C)C1COC(C)=O
InChIInChI=1S/C23H36O6/c1-14(24)28-13-16-15(12-18(25)27-6)19(26)29-20-22(16,4)11-8-17-21(2,3)9-7-10-23(17,20)5/h15-17,20H,7-13H2,1-6H3
InChIKeyPPHCXQBJUPKZTK-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.90
Rot. Bonds4

About methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate

methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate (PubChem CID 14465593) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate
PubChem CID14465593
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate
SMILESCOC(=O)CC1C(=O)OC2C(C)(CCC3C(C)(C)CCCC32C)C1COC(C)=O
InChIInChI=1S/C23H36O6/c1-14(24)28-13-16-15(12-18(25)27-6)19(26)29-20-22(16,4)11-8-17-21(2,3)9-7-10-23(17,20)5/h15-17,20H,7-13H2,1-6H3
InChIKeyPPHCXQBJUPKZTK-UHFFFAOYSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate with MolForge

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Related Compounds

[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate
CID 101493949
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate
CID 123534338
[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
CID 15226676
[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
methyl (1R,4'R,4aS,4bR,5'R,8aR,10aS)-4',5'-bis(hydroxymethyl)-4b,8,8,10a-tetramethylspiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10928014
[(1S,2R,5S,10R,11S,13R,16S,18S,20S)-17-acetyl-18-hydroxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate
CID 23424927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate?
The IUPAC name of methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate (CID 14465593) is methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate is COC(=O)CC1C(=O)OC2C(C)(CCC3C(C)(C)CCCC32C)C1COC(C)=O.
What is the InChIKey of methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate?
The InChIKey is PPHCXQBJUPKZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-14(24)28-13-16-15(12-18(25)27-6)19(26)29-20-22(16,4)11-8-17-21(2,3)9-7-10-23(17,20)5/h15-17,20H,7-13H2,1-6H3.
What are the key properties of methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate?
methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate has a molecular weight of 408.54 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate is sourced from PubChem (CID 14465593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).