[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate

C23H30O6 — CID 163185398

IUPAC[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2C[C@@H](OC(C)=O)C[C@H](C)[C@@]12C
InChIInChI=1S/C23H30O6/c1-7-12(2)8-18(25)29-22-19-13(3)11-27-21(19)20(26)17-10-16(28-15(5)24)9-14(4)23(17,22)6/h8,11,14,16-17,22H,7,9-10H2,1-6H3/b12-8+/t14-,16-,17-,22+,23+/m0/s1
InChIKeyJKBLJUFERPGEOU-UPPJQGEPSA-N
MW402.49 g/mol
LogP4.71
Rot. Bonds4

About [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate

[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate (PubChem CID 163185398) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate
PubChem CID163185398
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2C[C@@H](OC(C)=O)C[C@H](C)[C@@]12C
InChIInChI=1S/C23H30O6/c1-7-12(2)8-18(25)29-22-19-13(3)11-27-21(19)20(26)17-10-16(28-15(5)24)9-14(4)23(17,22)6/h8,11,14,16-17,22H,7,9-10H2,1-6H3/b12-8+/t14-,16-,17-,22+,23+/m0/s1
InChIKeyJKBLJUFERPGEOU-UPPJQGEPSA-N
XLogP4.71
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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,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,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,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
[(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
[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate
CID 163032956
(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate
CID 162963124
(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
(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
(3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 74071568

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate?
The IUPAC name of [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate (CID 163185398) is [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate.
What is the SMILES notation for [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate?
The canonical SMILES for [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate is CC/C(C)=C/C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2C[C@@H](OC(C)=O)C[C@H](C)[C@@]12C.
What is the InChIKey of [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate?
The InChIKey is JKBLJUFERPGEOU-UPPJQGEPSA-N. The full InChI is InChI=1S/C23H30O6/c1-7-12(2)8-18(25)29-22-19-13(3)11-27-21(19)20(26)17-10-16(28-15(5)24)9-14(4)23(17,22)6/h8,11,14,16-17,22H,7,9-10H2,1-6H3/b12-8+/t14-,16-,17-,22+,23+/m0/s1.
What are the key properties of [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate?
[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate has a molecular weight of 402.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 163185398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).