methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate

C23H32O5 — CID 122403904

IUPACmethyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(COC(C)=O)[C@H]1CC[C@H]1[C@@H](C)c3ccoc3C[C@@H]12
InChIInChI=1S/C23H32O5/c1-14-16-6-7-20-22(3,21(25)26-4)9-5-10-23(20,13-28-15(2)24)18(16)12-19-17(14)8-11-27-19/h8,11,14,16,18,20H,5-7,9-10,12-13H2,1-4H3/t14-,16+,18+,20+,22-,23+/m1/s1
InChIKeyGCALHVHGIZMZIK-QAUAYMLTSA-N
MW388.50 g/mol
LogP4.49
Rot. Bonds3

About methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate

methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate (PubChem CID 122403904) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID122403904
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(COC(C)=O)[C@H]1CC[C@H]1[C@@H](C)c3ccoc3C[C@@H]12
InChIInChI=1S/C23H32O5/c1-14-16-6-7-20-22(3,21(25)26-4)9-5-10-23(20,13-28-15(2)24)18(16)12-19-17(14)8-11-27-19/h8,11,14,16,18,20H,5-7,9-10,12-13H2,1-4H3/t14-,16+,18+,20+,22-,23+/m1/s1
InChIKeyGCALHVHGIZMZIK-QAUAYMLTSA-N
XLogP4.49
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate with MolForge

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Related Compounds

methyl (4R,4aS,6aS,7S,11aR,11bS)-11b-formyl-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
CID 162846323
methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
CID 163035104
methyl (1R,2S,9R,10S,13R,14R,17S)-17-methoxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
CID 163047545
methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
CID 162641674
(4aS,6aR,7R,11aS,11bR)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran
CID 162975531
methyl 1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
CID 72821411
(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
methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 11875693
[(1S,4aR,6aS,7R,11aS,11bS)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] 3-phenylpropanoate
CID 102502321
methyl 5,6-diacetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162847442
methyl (1S,4aR,5S,8aR)-5-[2-[2-(acetyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 7087947
methyl (4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162961826

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate?
The IUPAC name of methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate (CID 122403904) is methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate.
What is the SMILES notation for methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate?
The canonical SMILES for methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(COC(C)=O)[C@H]1CC[C@H]1[C@@H](C)c3ccoc3C[C@@H]12.
What is the InChIKey of methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate?
The InChIKey is GCALHVHGIZMZIK-QAUAYMLTSA-N. The full InChI is InChI=1S/C23H32O5/c1-14-16-6-7-20-22(3,21(25)26-4)9-5-10-23(20,13-28-15(2)24)18(16)12-19-17(14)8-11-27-19/h8,11,14,16,18,20H,5-7,9-10,12-13H2,1-4H3/t14-,16+,18+,20+,22-,23+/m1/s1.
What are the key properties of methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate?
methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate is sourced from PubChem (CID 122403904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).