[(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate

C26H38O12 — CID 171319911

IUPAC[(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
SMILESCC(=O)OC1C2[C@H](CC(=O)[C@@]3(O)[C@@H](O)[C@@H](O)O[C@@]23C)[C@@]2(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O12/c1-11(27)35-16-8-9-22(4,5)26(34)20(37-13(3)29)18(36-12(2)28)17-14(23(16,26)6)10-15(30)25(33)19(31)21(32)38-24(17,25)7/h14,16-21,31-34H,8-10H2,1-7H3/t14-,16-,17?,18?,19-,20-,21-,23-,24-,25+,26+/m0/s1
InChIKeyLOMSKYVSYSPQIL-HJXFSWEOSA-N
MW542.58 g/mol
LogP-0.24
Rot. Bonds3

About [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate

[(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate (PubChem CID 171319911) has the molecular formula C26H38O12 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
PubChem CID171319911
Molecular FormulaC26H38O12
Molecular Weight542.58 g/mol
Exact Mass542.24
IUPAC Name[(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
SMILESCC(=O)OC1C2[C@H](CC(=O)[C@@]3(O)[C@@H](O)[C@@H](O)O[C@@]23C)[C@@]2(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O12/c1-11(27)35-16-8-9-22(4,5)26(34)20(37-13(3)29)18(36-12(2)28)17-14(23(16,26)6)10-15(30)25(33)19(31)21(32)38-24(17,25)7/h14,16-21,31-34H,8-10H2,1-7H3/t14-,16-,17?,18?,19-,20-,21-,23-,24-,25+,26+/m0/s1
InChIKeyLOMSKYVSYSPQIL-HJXFSWEOSA-N
XLogP-0.24
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3aS,3bS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
CID 139041725
(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162863416
(5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 75306147
[(1S,4aR,5S,6R,6aS,7S,10aR,11aS,11bS)-5-acetyloxy-4a,6,7,10a-tetrahydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 71514753
[(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 10457606
[(1S,4aR,5S,6R,6aR,9S,10aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-9,10a-dimethoxy-4,4,11b-trimethyl-7-methylidene-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 163076470
[(1S,4aR,6S,7S,11bS)-4a,6,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 78210104
(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918789
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-acetyloxy-3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-10-yl] acetate
CID 11190222
[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
CID 56677247
(4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162869195
[(1S,2S,4S,5R,8R,9S,10R,13R,15R)-2-acetyloxy-10,15-dihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162953447

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate?
The IUPAC name of [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate (CID 171319911) is [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate.
What is the SMILES notation for [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate?
The canonical SMILES for [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate is CC(=O)OC1C2[C@H](CC(=O)[C@@]3(O)[C@@H](O)[C@@H](O)O[C@@]23C)[C@@]2(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate?
The InChIKey is LOMSKYVSYSPQIL-HJXFSWEOSA-N. The full InChI is InChI=1S/C26H38O12/c1-11(27)35-16-8-9-22(4,5)26(34)20(37-13(3)29)18(36-12(2)28)17-14(23(16,26)6)10-15(30)25(33)19(31)21(32)38-24(17,25)7/h14,16-21,31-34H,8-10H2,1-7H3/t14-,16-,17?,18?,19-,20-,21-,23-,24-,25+,26+/m0/s1.
What are the key properties of [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate?
[(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate has a molecular weight of 542.58 g/mol, XLogP of -0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate is sourced from PubChem (CID 171319911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).