[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate

C30H38O7 — CID 11295185

IUPAC[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
SMILESCO[C@@]12C[C@H]3[C@@H]([C@@H](O)[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(O)C(C)(C)CCC[C@]34C)[C@@H](C)C1=CC(=O)O2
InChIInChI=1S/C30H38O7/c1-18-20-16-23(32)37-29(20,35-5)17-21-24(18)25(33)26(30(34)27(2,3)14-9-15-28(21,30)4)36-22(31)13-12-19-10-7-6-8-11-19/h6-8,10-13,16,18,21,24-26,33-34H,9,14-15,17H2,1-5H3/b13-12+/t18-,21-,24-,25+,26+,28+,29+,30+/m0/s1
InChIKeyLJLXYFXCWJXAPZ-ZPZROSRQSA-N
MW510.63 g/mol
LogP4.03
Rot. Bonds4

About [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate

[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate (PubChem CID 11295185) has the molecular formula C30H38O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID11295185
Molecular FormulaC30H38O7
Molecular Weight510.63 g/mol
Exact Mass510.26
IUPAC Name[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
SMILESCO[C@@]12C[C@H]3[C@@H]([C@@H](O)[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(O)C(C)(C)CCC[C@]34C)[C@@H](C)C1=CC(=O)O2
InChIInChI=1S/C30H38O7/c1-18-20-16-23(32)37-29(20,35-5)17-21-24(18)25(33)26(30(34)27(2,3)14-9-15-28(21,30)4)36-22(31)13-12-19-10-7-6-8-11-19/h6-8,10-13,16,18,21,24-26,33-34H,9,14-15,17H2,1-5H3/b13-12+/t18-,21-,24-,25+,26+,28+,29+,30+/m0/s1
InChIKeyLJLXYFXCWJXAPZ-ZPZROSRQSA-N
XLogP4.03
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate (CID 11295185) is [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate is CO[C@@]12C[C@H]3[C@@H]([C@@H](O)[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(O)C(C)(C)CCC[C@]34C)[C@@H](C)C1=CC(=O)O2.
What is the InChIKey of [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is LJLXYFXCWJXAPZ-ZPZROSRQSA-N. The full InChI is InChI=1S/C30H38O7/c1-18-20-16-23(32)37-29(20,35-5)17-21-24(18)25(33)26(30(34)27(2,3)14-9-15-28(21,30)4)36-22(31)13-12-19-10-7-6-8-11-19/h6-8,10-13,16,18,21,24-26,33-34H,9,14-15,17H2,1-5H3/b13-12+/t18-,21-,24-,25+,26+,28+,29+,30+/m0/s1.
What are the key properties of [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate?
[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 510.63 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11295185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).