[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

C20H26O5 — CID 163190919

IUPAC[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CC[C@@H](O)[C@H](C)[C@@]12C
InChIInChI=1S/C20H26O5/c1-6-10(2)19(23)25-18-15-11(3)9-24-17(15)16(22)13-7-8-14(21)12(4)20(13,18)5/h6,9,12-14,18,21H,7-8H2,1-5H3/b10-6-/t12-,13-,14+,18+,20+/m0/s1
InChIKeyBEWHLKZJDNKMGM-UEWLHAEMSA-N
MW346.42 g/mol
LogP3.75
Rot. Bonds2

About [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163190919) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID163190919
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CC[C@@H](O)[C@H](C)[C@@]12C
InChIInChI=1S/C20H26O5/c1-6-10(2)19(23)25-18-15-11(3)9-24-17(15)16(22)13-7-8-14(21)12(4)20(13,18)5/h6,9,12-14,18,21H,7-8H2,1-5H3/b10-6-/t12-,13-,14+,18+,20+/m0/s1
InChIKeyBEWHLKZJDNKMGM-UEWLHAEMSA-N
XLogP3.75
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469
[(4S,4aR,5R,6R,8aR)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 102597113
[(4S,4aR,5R,6R,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163007720
(4S,4aR,5R,6S,8aR)-6-hydroxy-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 163087334
(4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl) 2-methylbut-2-enoate
CID 162988359
(4-methoxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylprop-2-enoate
CID 163033891
[(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14190085
[(1S,8S,9S,10R,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylbut-2-enoate
CID 162929000
(3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 74071568
[(4R,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 6440780
(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 3-methylpent-2-enoate
CID 162921984
[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 5317196

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (CID 163190919) is [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CC[C@@H](O)[C@H](C)[C@@]12C.
What is the InChIKey of [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is BEWHLKZJDNKMGM-UEWLHAEMSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-10(2)19(23)25-18-15-11(3)9-24-17(15)16(22)13-7-8-14(21)12(4)20(13,18)5/h6,9,12-14,18,21H,7-8H2,1-5H3/b10-6-/t12-,13-,14+,18+,20+/m0/s1.
What are the key properties of [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163190919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).