[(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

C29H38O6 — CID 102502318

IUPAC[(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
SMILESC[C@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)CC[C@H](OC(=O)CCc3ccccc3)[C@]21C
InChIInChI=1S/C29H38O6/c1-18-20-12-15-29(33)26(2,3)14-13-23(34-24(30)11-10-19-8-6-5-7-9-19)27(29,4)22(20)17-28(32)21(18)16-25(31)35-28/h5-9,16,18,20,22-23,32-33H,10-15,17H2,1-4H3/t18-,20+,22+,23+,27+,28-,29-/m1/s1
InChIKeyVPKXGCJGBXZRCS-DPBKVPCNSA-N
MW482.62 g/mol
LogP4.33
Rot. Bonds4

About [(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

[(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 (PubChem CID 102502318) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102502318
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name[(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
SMILESC[C@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)CC[C@H](OC(=O)CCc3ccccc3)[C@]21C
InChIInChI=1S/C29H38O6/c1-18-20-12-15-29(33)26(2,3)14-13-23(34-24(30)11-10-19-8-6-5-7-9-19)27(29,4)22(20)17-28(32)21(18)16-25(31)35-28/h5-9,16,18,20,22-23,32-33H,10-15,17H2,1-4H3/t18-,20+,22+,23+,27+,28-,29-/m1/s1
InChIKeyVPKXGCJGBXZRCS-DPBKVPCNSA-N
XLogP4.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1C2=CC(=O)O[C@]2(O)C[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,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?
The InChIKey is VPKXGCJGBXZRCS-DPBKVPCNSA-N. The full InChI is InChI=1S/C29H38O6/c1-18-20-12-15-29(33)26(2,3)14-13-23(34-24(30)11-10-19-8-6-5-7-9-19)27(29,4)22(20)17-28(32)21(18)16-25(31)35-28/h5-9,16,18,20,22-23,32-33H,10-15,17H2,1-4H3/t18-,20+,22+,23+,27+,28-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 482.62 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102502318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).