3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one

C20H32O4 — CID 122184604

IUPAC3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@H]1C[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3(O)CC[C@@]2(C)O1
InChIInChI=1S/C20H32O4/c1-12(13(2)21)14-11-15-18(5,24-14)9-10-20(23)17(3,4)8-7-16(22)19(15,20)6/h14-16,22-23H,1,7-11H2,2-6H3/t14-,15+,16+,18-,19+,20-/m1/s1
InChIKeyMTZHGGSCKVDXDP-JSQCUCEHSA-N
MW336.47 g/mol
LogP3.01
Rot. Bonds2

About 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one

3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one (PubChem CID 122184604) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one
PubChem CID122184604
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@H]1C[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3(O)CC[C@@]2(C)O1
InChIInChI=1S/C20H32O4/c1-12(13(2)21)14-11-15-18(5,24-14)9-10-20(23)17(3,4)8-7-16(22)19(15,20)6/h14-16,22-23H,1,7-11H2,2-6H3/t14-,15+,16+,18-,19+,20-/m1/s1
InChIKeyMTZHGGSCKVDXDP-JSQCUCEHSA-N
XLogP3.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one with MolForge

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Related Compounds

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CID 162953447
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one?
The IUPAC name of 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one (CID 122184604) is 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one.
What is the SMILES notation for 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one?
The canonical SMILES for 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one is C=C(C(C)=O)[C@H]1C[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3(O)CC[C@@]2(C)O1.
What is the InChIKey of 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one?
The InChIKey is MTZHGGSCKVDXDP-JSQCUCEHSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(13(2)21)14-11-15-18(5,24-14)9-10-20(23)17(3,4)8-7-16(22)19(15,20)6/h14-16,22-23H,1,7-11H2,2-6H3/t14-,15+,16+,18-,19+,20-/m1/s1.
What are the key properties of 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one?
3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one has a molecular weight of 336.47 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3aR,5aR,9S,9aS,9bR)-5a,9-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]but-3-en-2-one is sourced from PubChem (CID 122184604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).