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

C24H38O6 — CID 57171276

IUPACmethyl 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
SMILESCOC(=O)CCCC[C@@H]1C[C@@H]2[C@@H](C=C[C@@H](O)CCC=C(C)C)[C@H](OC(C)=O)C[C@@H]2O1
InChIInChI=1S/C24H38O6/c1-16(2)8-7-9-18(26)12-13-20-21-14-19(10-5-6-11-24(27)28-4)30-23(21)15-22(20)29-17(3)25/h8,12-13,18-23,26H,5-7,9-11,14-15H2,1-4H3/t18-,19+,20+,21+,22+,23-/m0/s1
InChIKeyBNKUNKGXCLFIOJ-VRBBIHERSA-N
MW422.56 g/mol
LogP4.11
Rot. Bonds11

About 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

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 (PubChem CID 57171276) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID57171276
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Namemethyl 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
SMILESCOC(=O)CCCC[C@@H]1C[C@@H]2[C@@H](C=C[C@@H](O)CCC=C(C)C)[C@H](OC(C)=O)C[C@@H]2O1
InChIInChI=1S/C24H38O6/c1-16(2)8-7-9-18(26)12-13-20-21-14-19(10-5-6-11-24(27)28-4)30-23(21)15-22(20)29-17(3)25/h8,12-13,18-23,26H,5-7,9-11,14-15H2,1-4H3/t18-,19+,20+,21+,22+,23-/m0/s1
InChIKeyBNKUNKGXCLFIOJ-VRBBIHERSA-N
XLogP4.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.11
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-[(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 with MolForge

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Related Compounds

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
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
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
5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 57060919
5-[(2S,3aR,4R,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 22810270
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
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093
methyl 5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,5R)-3-hydroxy-5,9-dimethyldeca-1,8-dienyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 54097477
methyl 5-[5-trimethylsilyloxy-4-(3-trimethylsilyloxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 582337
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
(2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57015712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCC[C@@H]1C[C@@H]2[C@@H](C=C[C@@H](O)CCC=C(C)C)[C@H](OC(C)=O)C[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is BNKUNKGXCLFIOJ-VRBBIHERSA-N. The full InChI is InChI=1S/C24H38O6/c1-16(2)8-7-9-18(26)12-13-20-21-14-19(10-5-6-11-24(27)28-4)30-23(21)15-22(20)29-17(3)25/h8,12-13,18-23,26H,5-7,9-11,14-15H2,1-4H3/t18-,19+,20+,21+,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 422.56 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57171276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).