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

C20H26O5 — CID 14287021

IUPAC[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1CC=C2C[C@H]3OC(=O)C(C)=C3[C@@H](O)[C@]2(C)[C@H]1C
InChIInChI=1S/C20H26O5/c1-10(2)8-16(21)24-14-7-6-13-9-15-17(11(3)19(23)25-15)18(22)20(13,5)12(14)4/h6,8,12,14-15,18,22H,7,9H2,1-5H3/t12-,14-,15+,18+,20+/m0/s1
InChIKeyRVJVUEVIDSYSFM-IOVCCPCPSA-N
MW346.42 g/mol
LogP2.84
Rot. Bonds2

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

[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate (PubChem CID 14287021) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
PubChem CID14287021
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1CC=C2C[C@H]3OC(=O)C(C)=C3[C@@H](O)[C@]2(C)[C@H]1C
InChIInChI=1S/C20H26O5/c1-10(2)8-16(21)24-14-7-6-13-9-15-17(11(3)19(23)25-15)18(22)20(13,5)12(14)4/h6,8,12,14-15,18,22H,7,9H2,1-5H3/t12-,14-,15+,18+,20+/m0/s1
InChIKeyRVJVUEVIDSYSFM-IOVCCPCPSA-N
XLogP2.84
TPSA72.83 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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 3-methylpent-2-enoate
CID 163043544
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
[(4S,4aR,5R,6S,9aR)-4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14287026
[(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 24905756
[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 11325867
[(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
(1,6a,7-trihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,4a,5,6,7,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918047
(5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate
CID 3329953
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 101138864
[2-(3-methylbut-2-enoyloxy)cyclopentyl] 3-methylbut-2-enoate
CID 24960116

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate (CID 14287021) is [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H]1CC=C2C[C@H]3OC(=O)C(C)=C3[C@@H](O)[C@]2(C)[C@H]1C.
What is the InChIKey of [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate?
The InChIKey is RVJVUEVIDSYSFM-IOVCCPCPSA-N. The full InChI is InChI=1S/C20H26O5/c1-10(2)8-16(21)24-14-7-6-13-9-15-17(11(3)19(23)25-15)18(22)20(13,5)12(14)4/h6,8,12,14-15,18,22H,7,9H2,1-5H3/t12-,14-,15+,18+,20+/m0/s1.
What are the key properties of [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate?
[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 14287021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).