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

C25H40O6 — CID 6475510

IUPAC(3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[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)C[C@H]3[C@@H](C)CO[C@]3(O)C[C@H]12
InChIInChI=1S/C25H40O6/c1-6-7-8-15(2)11-16(3)23(28)31-21-10-9-18(22(26)27)24(5)12-19-17(4)14-30-25(19,29)13-20(21)24/h11,15,17-21,29H,6-10,12-14H2,1-5H3,(H,26,27)/b16-11-/t15?,17-,18+,19-,20+,21+,24+,25+/m0/s1
InChIKeyQPSWVYBJANGZBF-NWWRDJSPSA-N
MW436.59 g/mol
LogP4.55
Rot. Bonds7

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

(3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid (PubChem CID 6475510) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid
PubChem CID6475510
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name(3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[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)C[C@H]3[C@@H](C)CO[C@]3(O)C[C@H]12
InChIInChI=1S/C25H40O6/c1-6-7-8-15(2)11-16(3)23(28)31-21-10-9-18(22(26)27)24(5)12-19-17(4)14-30-25(19,29)13-20(21)24/h11,15,17-21,29H,6-10,12-14H2,1-5H3,(H,26,27)/b16-11-/t15?,17-,18+,19-,20+,21+,24+,25+/m0/s1
InChIKeyQPSWVYBJANGZBF-NWWRDJSPSA-N
XLogP4.55
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid?
The IUPAC name of (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid (CID 6475510) is (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid.
What is the SMILES notation for (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid?
The canonical SMILES for (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[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)C[C@H]3[C@@H](C)CO[C@]3(O)C[C@H]12.
What is the InChIKey of (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid?
The InChIKey is QPSWVYBJANGZBF-NWWRDJSPSA-N. The full InChI is InChI=1S/C25H40O6/c1-6-7-8-15(2)11-16(3)23(28)31-21-10-9-18(22(26)27)24(5)12-19-17(4)14-30-25(19,29)13-20(21)24/h11,15,17-21,29H,6-10,12-14H2,1-5H3,(H,26,27)/b16-11-/t15?,17-,18+,19-,20+,21+,24+,25+/m0/s1.
What are the key properties of (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid?
(3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid has a molecular weight of 436.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid is sourced from PubChem (CID 6475510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).