[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate

C20H28O6 — CID 10992128

IUPAC[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](O)C=C[C@@](C)(O)[C@@H]21
InChIInChI=1S/C20H28O6/c1-11(2)10-14(22)26-20(5)12-6-8-18(3)13(21)7-9-19(4,24)16(18)15(12)25-17(20)23/h7,9-10,12-13,15-16,21,24H,6,8H2,1-5H3/t12-,13-,15-,16+,18-,19-,20+/m1/s1
InChIKeyLFFOEDOAFGUKGN-IUPPOCIOSA-N
MW364.44 g/mol
LogP1.89
Rot. Bonds2

About [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate

[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate (PubChem CID 10992128) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate
PubChem CID10992128
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](O)C=C[C@@](C)(O)[C@@H]21
InChIInChI=1S/C20H28O6/c1-11(2)10-14(22)26-20(5)12-6-8-18(3)13(21)7-9-19(4,24)16(18)15(12)25-17(20)23/h7,9-10,12-13,15-16,21,24H,6,8H2,1-5H3/t12-,13-,15-,16+,18-,19-,20+/m1/s1
InChIKeyLFFOEDOAFGUKGN-IUPPOCIOSA-N
XLogP1.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate with MolForge

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Related Compounds

(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
CID 162842921
[(3S,3aR,4S,6S,6aS,9S,9aR,9bS)-3,6-diacetyloxy-9-hydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163190906
(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate
CID 162940774
[(3S,3aR,4S,5aS,6S,9R,9aR,9bS)-4-acetyloxy-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
CID 162856062
[(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-(3-methylbut-2-enoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163045970
[(3S,3aR,5aR,9bR)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate
CID 11024385
6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol
CID 72978795
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 5281468
[(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 6442615
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-acetyloxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162923195
(2-hydroxyoxan-2-yl) 3-methylbut-2-enoate
CID 150566359
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 11893292

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate (CID 10992128) is [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](O)C=C[C@@](C)(O)[C@@H]21.
What is the InChIKey of [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate?
The InChIKey is LFFOEDOAFGUKGN-IUPPOCIOSA-N. The full InChI is InChI=1S/C20H28O6/c1-11(2)10-14(22)26-20(5)12-6-8-18(3)13(21)7-9-19(4,24)16(18)15(12)25-17(20)23/h7,9-10,12-13,15-16,21,24H,6,8H2,1-5H3/t12-,13-,15-,16+,18-,19-,20+/m1/s1.
What are the key properties of [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate?
[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 10992128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).