[(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

C26H38O9 — CID 163076470

IUPAC[(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
SMILESC=C1C2=C[C@@H](OC)O[C@]2(OC)C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C26H38O9/c1-13-16-11-19(31-7)35-25(16,32-8)12-17-20(13)21(29)22(34-15(3)28)26(30)23(4,5)10-9-18(24(17,26)6)33-14(2)27/h11,17-22,29-30H,1,9-10,12H2,2-8H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m0/s1
InChIKeyQGOYYGHFRBOLGP-DEPBQUIUSA-N
MW494.58 g/mol
LogP2.25
Rot. Bonds4

About [(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

[(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 (PubChem CID 163076470) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163076470
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name[(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
SMILESC=C1C2=C[C@@H](OC)O[C@]2(OC)C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C26H38O9/c1-13-16-11-19(31-7)35-25(16,32-8)12-17-20(13)21(29)22(34-15(3)28)26(30)23(4,5)10-9-18(24(17,26)6)33-14(2)27/h11,17-22,29-30H,1,9-10,12H2,2-8H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m0/s1
InChIKeyQGOYYGHFRBOLGP-DEPBQUIUSA-N
XLogP2.25
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
(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
[(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
[(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
(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
[(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
[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 72663717
[(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
(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C2=C[C@@H](OC)O[C@]2(OC)C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C.
What is the InChIKey of [(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?
The InChIKey is QGOYYGHFRBOLGP-DEPBQUIUSA-N. The full InChI is InChI=1S/C26H38O9/c1-13-16-11-19(31-7)35-25(16,32-8)12-17-20(13)21(29)22(34-15(3)28)26(30)23(4,5)10-9-18(24(17,26)6)33-14(2)27/h11,17-22,29-30H,1,9-10,12H2,2-8H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 494.58 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163076470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).