(4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid

C25H34O7 — CID 101267856

IUPAC(4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
SMILESC/C=C(\C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)CC(C)C)[C@]2(C)[C@H]1C(=O)O
InChIInChI=1S/C25H34O7/c1-7-14(4)24(29)31-17-9-8-16-11-18-20(15(5)12-30-18)22(32-19(26)10-13(2)3)25(16,6)21(17)23(27)28/h7,12-13,16-17,21-22H,8-11H2,1-6H3,(H,27,28)/b14-7+/t16-,17+,21-,22+,25+/m1/s1
InChIKeyCMAPGLSFHDIISZ-YIFYKVGXSA-N
MW446.54 g/mol
LogP4.77
Rot. Bonds6

About (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid

(4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid (PubChem CID 101267856) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
PubChem CID101267856
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name(4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
SMILESC/C=C(\C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)CC(C)C)[C@]2(C)[C@H]1C(=O)O
InChIInChI=1S/C25H34O7/c1-7-14(4)24(29)31-17-9-8-16-11-18-20(15(5)12-30-18)22(32-19(26)10-13(2)3)25(16,6)21(17)23(27)28/h7,12-13,16-17,21-22H,8-11H2,1-6H3,(H,27,28)/b14-7+/t16-,17+,21-,22+,25+/m1/s1
InChIKeyCMAPGLSFHDIISZ-YIFYKVGXSA-N
XLogP4.77
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid with MolForge

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Related Compounds

[(4S,4aS,5R,6S,8aS)-4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163019284
(4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 163019282
[6-acetyloxy-5-(hydroxymethyl)-3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162883291
[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate
CID 163040440
[(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
[(4S,4aS,5R,6R,8aR)-3,4a,5-trimethyl-6-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 162871044
[3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162881892
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
CID 162954825
(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate
CID 163027418
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid?
The IUPAC name of (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid (CID 101267856) is (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid.
What is the SMILES notation for (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid?
The canonical SMILES for (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid is C/C=C(\C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)CC(C)C)[C@]2(C)[C@H]1C(=O)O.
What is the InChIKey of (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid?
The InChIKey is CMAPGLSFHDIISZ-YIFYKVGXSA-N. The full InChI is InChI=1S/C25H34O7/c1-7-14(4)24(29)31-17-9-8-16-11-18-20(15(5)12-30-18)22(32-19(26)10-13(2)3)25(16,6)21(17)23(27)28/h7,12-13,16-17,21-22H,8-11H2,1-6H3,(H,27,28)/b14-7+/t16-,17+,21-,22+,25+/m1/s1.
What are the key properties of (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid?
(4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid has a molecular weight of 446.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,6S,8aR)-3,4a-dimethyl-4-(3-methylbutanoyloxy)-6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid is sourced from PubChem (CID 101267856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).