methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

C25H40O6 — CID 22810204

IUPACmethyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@H]1C[C@H]2[C@H](CC(OC(C)=O)[C@@H]2/C=C/C(C)(O)CCC=C(C)C)O1
InChIInChI=1S/C25H40O6/c1-17(2)9-8-13-25(4,28)14-12-20-21-15-19(10-6-7-11-24(27)29-5)31-23(21)16-22(20)30-18(3)26/h9,12,14,19-23,28H,6-8,10-11,13,15-16H2,1-5H3/b14-12+/t19-,20+,21+,22?,23-,25?/m0/s1
InChIKeyGAVHEKKTHKQZSS-JBUWXGHNSA-N
MW436.59 g/mol
LogP4.50
Rot. Bonds11

About methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (PubChem CID 22810204) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
PubChem CID22810204
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Namemethyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@H]1C[C@H]2[C@H](CC(OC(C)=O)[C@@H]2/C=C/C(C)(O)CCC=C(C)C)O1
InChIInChI=1S/C25H40O6/c1-17(2)9-8-13-25(4,28)14-12-20-21-15-19(10-6-7-11-24(27)29-5)31-23(21)16-22(20)30-18(3)26/h9,12,14,19-23,28H,6-8,10-11,13,15-16H2,1-5H3/b14-12+/t19-,20+,21+,22?,23-,25?/m0/s1
InChIKeyGAVHEKKTHKQZSS-JBUWXGHNSA-N
XLogP4.50
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate with MolForge

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Related Compounds

methyl 5-[(2R,3aR,4R,5R,6aS)-5-acetyloxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 57171276
methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 57063840
5-[(2S,3aR,4R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-3-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22810203
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 70531867
8-[(2R,3aR,4S,5S,6aR)-5-acetyloxy-2-(iodomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]oct-7-enyl acetate
CID 56978828
5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
CID 57316596
5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22810252
methyl 13-methyltetradec-12-enoate
CID 24973726
methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate
CID 70588457
methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 582337
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate
CID 21423427

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The IUPAC name of methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (CID 22810204) is methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is COC(=O)CCCC[C@H]1C[C@H]2[C@H](CC(OC(C)=O)[C@@H]2/C=C/C(C)(O)CCC=C(C)C)O1.
What is the InChIKey of methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The InChIKey is GAVHEKKTHKQZSS-JBUWXGHNSA-N. The full InChI is InChI=1S/C25H40O6/c1-17(2)9-8-13-25(4,28)14-12-20-21-15-19(10-6-7-11-24(27)29-5)31-23(21)16-22(20)30-18(3)26/h9,12,14,19-23,28H,6-8,10-11,13,15-16H2,1-5H3/b14-12+/t19-,20+,21+,22?,23-,25?/m0/s1.
What are the key properties of methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate has a molecular weight of 436.59 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,3aR,4R,6aS)-5-acetyloxy-4-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is sourced from PubChem (CID 22810204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).