2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid

C26H44O5S — CID 70492567

IUPAC2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
SMILESCC(C)[C@@]1(C)CCC[C@H](OCC(O)C=C[C@@H]2[C@@H]3CC(CCSCC(=O)O)C[C@@H]3C[C@H]2O)C1
InChIInChI=1S/C26H44O5S/c1-17(2)26(3)9-4-5-21(14-26)31-15-20(27)6-7-22-23-12-18(8-10-32-16-25(29)30)11-19(23)13-24(22)28/h6-7,17-24,27-28H,4-5,8-16H2,1-3H3,(H,29,30)/t18?,19-,20?,21+,22-,23-,24-,26+/m1/s1
InChIKeyZXXWJJYVYJIOET-XCQGRIBHSA-N
MW468.70 g/mol
LogP4.76
Rot. Bonds11

About 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid

2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid (PubChem CID 70492567) has the molecular formula C26H44O5S and a molecular weight of 468.70 g/mol. Its IUPAC name is 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
PubChem CID70492567
Molecular FormulaC26H44O5S
Molecular Weight468.70 g/mol
Exact Mass468.29
IUPAC Name2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
SMILESCC(C)[C@@]1(C)CCC[C@H](OCC(O)C=C[C@@H]2[C@@H]3CC(CCSCC(=O)O)C[C@@H]3C[C@H]2O)C1
InChIInChI=1S/C26H44O5S/c1-17(2)26(3)9-4-5-21(14-26)31-15-20(27)6-7-22-23-12-18(8-10-32-16-25(29)30)11-19(23)13-24(22)28/h6-7,17-24,27-28H,4-5,8-16H2,1-3H3,(H,29,30)/t18?,19-,20?,21+,22-,23-,24-,26+/m1/s1
InChIKeyZXXWJJYVYJIOET-XCQGRIBHSA-N
XLogP4.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.70
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid with MolForge

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Related Compounds

2-[2-[(3aR,4S,5S,6aS)-4-(5-cyclopentyloxy-3-hydroxypent-1-enyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 70492648
2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 70492554
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde
CID 57151132
[2-hydroxy-3-(3-methyl-3-propan-2-ylcyclohexyl)oxypropyl] acetate
CID 91482253
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68747723
2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 57086371
2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70516389
8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid
CID 90777342
3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid
CID 90135301
trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 124680789
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate
CID 91504117

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid (CID 70492567) is 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid is CC(C)[C@@]1(C)CCC[C@H](OCC(O)C=C[C@@H]2[C@@H]3CC(CCSCC(=O)O)C[C@@H]3C[C@H]2O)C1.
What is the InChIKey of 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The InChIKey is ZXXWJJYVYJIOET-XCQGRIBHSA-N. The full InChI is InChI=1S/C26H44O5S/c1-17(2)26(3)9-4-5-21(14-26)31-15-20(27)6-7-22-23-12-18(8-10-32-16-25(29)30)11-19(23)13-24(22)28/h6-7,17-24,27-28H,4-5,8-16H2,1-3H3,(H,29,30)/t18?,19-,20?,21+,22-,23-,24-,26+/m1/s1.
What are the key properties of 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?
2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid has a molecular weight of 468.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid is sourced from PubChem (CID 70492567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).