[(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate

C20H28O5 — CID 162964685

IUPAC[(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@H]3[C@@H](OC(=O)C=C(C)C)[C@H]12
InChIInChI=1S/C20H28O5/c1-11(2)9-14(21)25-16-15-12(3)18(22)24-13(15)10-19(4)7-6-8-20(5,23)17(16)19/h9,13,15-17,23H,3,6-8,10H2,1-2,4-5H3/t13-,15-,16+,17+,19+,20+/m1/s1
InChIKeyRVSGNFPJFWGFIY-ZWYXNYKGSA-N
MW348.44 g/mol
LogP2.92
Rot. Bonds2

About [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate

[(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate (PubChem CID 162964685) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
PubChem CID162964685
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@H]3[C@@H](OC(=O)C=C(C)C)[C@H]12
InChIInChI=1S/C20H28O5/c1-11(2)9-14(21)25-16-15-12(3)18(22)24-13(15)10-19(4)7-6-8-20(5,23)17(16)19/h9,13,15-17,23H,3,6-8,10H2,1-2,4-5H3/t13-,15-,16+,17+,19+,20+/m1/s1
InChIKeyRVSGNFPJFWGFIY-ZWYXNYKGSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate
CID 162944494
4,5,8-trihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 75053458
[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
CID 162861833
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 56931699
(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate
CID 162927242
[(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbut-2-enoate
CID 162919419
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylprop-2-enoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 23583542
[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162963921
[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbut-2-enoate
CID 162871281
(3aR,4R,5aR,9aR,9bR)-4-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162874132
(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate
CID 163066555
(3aR,5aR,9R,9aS,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 15828228

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate (CID 162964685) is [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate is C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@H]3[C@@H](OC(=O)C=C(C)C)[C@H]12.
What is the InChIKey of [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate?
The InChIKey is RVSGNFPJFWGFIY-ZWYXNYKGSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)9-14(21)25-16-15-12(3)18(22)24-13(15)10-19(4)7-6-8-20(5,23)17(16)19/h9,13,15-17,23H,3,6-8,10H2,1-2,4-5H3/t13-,15-,16+,17+,19+,20+/m1/s1.
What are the key properties of [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate?
[(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate has a molecular weight of 348.44 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162964685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).