[(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

C29H38O4 — CID 102502321

IUPAC[(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
SMILESC[C@H]1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)CC[C@H](OC(=O)CCc3ccccc3)[C@]21C
InChIInChI=1S/C29H38O4/c1-19-21-12-16-29(31)27(2,3)15-13-25(33-26(30)11-10-20-8-6-5-7-9-20)28(29,4)23(21)18-24-22(19)14-17-32-24/h5-9,14,17,19,21,23,25,31H,10-13,15-16,18H2,1-4H3/t19-,21+,23+,25+,28+,29-/m1/s1
InChIKeyWMGBPJPQZKQOCZ-HVAGTFAKSA-N
MW450.62 g/mol
LogP6.07
Rot. Bonds4

About [(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

[(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 (PubChem CID 102502321) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102502321
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name[(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
SMILESC[C@H]1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)CC[C@H](OC(=O)CCc3ccccc3)[C@]21C
InChIInChI=1S/C29H38O4/c1-19-21-12-16-29(31)27(2,3)15-13-25(33-26(30)11-10-20-8-6-5-7-9-20)28(29,4)23(21)18-24-22(19)14-17-32-24/h5-9,14,17,19,21,23,25,31H,10-13,15-16,18H2,1-4H3/t19-,21+,23+,25+,28+,29-/m1/s1
InChIKeyWMGBPJPQZKQOCZ-HVAGTFAKSA-N
XLogP6.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(1S,4aR,6aS,7R,10aR,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] 3-phenylpropanoate
CID 102502318
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
[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
CID 163026211
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(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
3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 85211279
[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
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
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
(3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 123778437
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate;trichlorosilane
CID 175609012
(4-hydroxycyclohexyl) 3-phenylpropanoate
CID 132584936

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)CC[C@H](OC(=O)CCc3ccccc3)[C@]21C.
What is the InChIKey of [(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?
The InChIKey is WMGBPJPQZKQOCZ-HVAGTFAKSA-N. The full InChI is InChI=1S/C29H38O4/c1-19-21-12-16-29(31)27(2,3)15-13-25(33-26(30)11-10-20-8-6-5-7-9-20)28(29,4)23(21)18-24-22(19)14-17-32-24/h5-9,14,17,19,21,23,25,31H,10-13,15-16,18H2,1-4H3/t19-,21+,23+,25+,28+,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 450.62 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102502321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).