2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid

C34H54O6S — CID 57111142

IUPAC2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid
SMILESCC(C)=CCC[C@@H](C)CCC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(CCSCC(=O)O)=C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C34H54O6S/c1-24(2)10-8-11-25(3)12-9-13-29(39-32-14-4-6-17-37-32)34-28-21-26(16-19-41-23-31(35)36)20-27(28)22-30(34)40-33-15-5-7-18-38-33/h10,13,20,25,27-28,30,32-34H,4-9,11-12,14-19,21-23H2,1-3H3,(H,35,36)/t25-,27-,28-,30-,32?,33?,34+/m1/s1
InChIKeyGLSZUPAWAYZVMP-KIZHQVKXSA-N
MW590.87 g/mol
LogP8.28
Rot. Bonds16

About 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid

2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid (PubChem CID 57111142) has the molecular formula C34H54O6S and a molecular weight of 590.87 g/mol. Its IUPAC name is 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid
PubChem CID57111142
Molecular FormulaC34H54O6S
Molecular Weight590.87 g/mol
Exact Mass590.36
IUPAC Name2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid
SMILESCC(C)=CCC[C@@H](C)CCC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(CCSCC(=O)O)=C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C34H54O6S/c1-24(2)10-8-11-25(3)12-9-13-29(39-32-14-4-6-17-37-32)34-28-21-26(16-19-41-23-31(35)36)20-27(28)22-30(34)40-33-15-5-7-18-38-33/h10,13,20,25,27-28,30,32-34H,4-9,11-12,14-19,21-23H2,1-3H3,(H,35,36)/t25-,27-,28-,30-,32?,33?,34+/m1/s1
InChIKeyGLSZUPAWAYZVMP-KIZHQVKXSA-N
XLogP8.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid with MolForge

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Related Compounds

5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 57102126
methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 67770222
7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid
CID 67769977
2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 70610322
(3aS,4S,5R,6aR)-4-[(E)-4-(4-methoxyphenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67931768
2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 54182530
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70460003
2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
CID 61369469
(2S)-2-(2-methylpropyl)-3-(oxan-2-yloxy)-5-oxopyrrolidine-1-carboxylic acid
CID 67946379
methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 18648699
2-[(2R,3R)-2-[(E)-4-methyl-1-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentylidene]acetic acid
CID 70489632

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid (CID 57111142) is 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid is CC(C)=CCC[C@@H](C)CCC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(CCSCC(=O)O)=C[C@@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The InChIKey is GLSZUPAWAYZVMP-KIZHQVKXSA-N. The full InChI is InChI=1S/C34H54O6S/c1-24(2)10-8-11-25(3)12-9-13-29(39-32-14-4-6-17-37-32)34-28-21-26(16-19-41-23-31(35)36)20-27(28)22-30(34)40-33-15-5-7-18-38-33/h10,13,20,25,27-28,30,32-34H,4-9,11-12,14-19,21-23H2,1-3H3,(H,35,36)/t25-,27-,28-,30-,32?,33?,34+/m1/s1.
What are the key properties of 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid?
2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid has a molecular weight of 590.87 g/mol, XLogP of 8.28, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid is sourced from PubChem (CID 57111142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).