(4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid

C25H38O7 — CID 6475508

IUPAC(4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid
SMILESCCCCC(C)/C=C(/C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)CC3C(C)C(O)OC3(O)C=C12
InChIInChI=1S/C25H38O7/c1-6-7-8-14(2)11-15(3)22(28)31-20-10-9-17(21(26)27)24(5)12-18-16(4)23(29)32-25(18,30)13-19(20)24/h11,13-14,16-18,20,23,29-30H,6-10,12H2,1-5H3,(H,26,27)/b15-11-/t14?,16?,17-,18?,20-,23?,24-,25?/m1/s1
InChIKeyVUBFFVCJUJKTKT-LIKQQBORSA-N
MW450.57 g/mol
LogP3.79
Rot. Bonds7

About (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid

(4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid (PubChem CID 6475508) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid
PubChem CID6475508
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name(4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid
SMILESCCCCC(C)/C=C(/C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)CC3C(C)C(O)OC3(O)C=C12
InChIInChI=1S/C25H38O7/c1-6-7-8-14(2)11-15(3)22(28)31-20-10-9-17(21(26)27)24(5)12-18-16(4)23(29)32-25(18,30)13-19(20)24/h11,13-14,16-18,20,23,29-30H,6-10,12H2,1-5H3,(H,26,27)/b15-11-/t14?,16?,17-,18?,20-,23?,24-,25?/m1/s1
InChIKeyVUBFFVCJUJKTKT-LIKQQBORSA-N
XLogP3.79
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid?
The IUPAC name of (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid (CID 6475508) is (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid.
What is the SMILES notation for (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid?
The canonical SMILES for (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid is CCCCC(C)/C=C(/C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)CC3C(C)C(O)OC3(O)C=C12.
What is the InChIKey of (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid?
The InChIKey is VUBFFVCJUJKTKT-LIKQQBORSA-N. The full InChI is InChI=1S/C25H38O7/c1-6-7-8-14(2)11-15(3)22(28)31-20-10-9-17(21(26)27)24(5)12-18-16(4)23(29)32-25(18,30)13-19(20)24/h11,13-14,16-18,20,23,29-30H,6-10,12H2,1-5H3,(H,26,27)/b15-11-/t14?,16?,17-,18?,20-,23?,24-,25?/m1/s1.
What are the key properties of (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid?
(4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid has a molecular weight of 450.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid is sourced from PubChem (CID 6475508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).