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

C22H36O5S — CID 70492648

IUPAC2-[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
SMILESO=C(O)CSCCC1C[C@H]2C[C@H](O)[C@@H](C=CC(O)CCOC3CCCC3)[C@@H]2C1
InChIInChI=1S/C22H36O5S/c23-17(7-9-27-18-3-1-2-4-18)5-6-19-20-12-15(8-10-28-14-22(25)26)11-16(20)13-21(19)24/h5-6,15-21,23-24H,1-4,7-14H2,(H,25,26)/t15?,16-,17?,19-,20+,21-/m0/s1
InChIKeyQBXLSULPTNBBBE-IMPNGBMUSA-N
MW412.59 g/mol
LogP3.48
Rot. Bonds11

About 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

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 (PubChem CID 70492648) has the molecular formula C22H36O5S and a molecular weight of 412.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID70492648
Molecular FormulaC22H36O5S
Molecular Weight412.59 g/mol
Exact Mass412.23
IUPAC Name2-[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
SMILESO=C(O)CSCCC1C[C@H]2C[C@H](O)[C@@H](C=CC(O)CCOC3CCCC3)[C@@H]2C1
InChIInChI=1S/C22H36O5S/c23-17(7-9-27-18-3-1-2-4-18)5-6-19-20-12-15(8-10-28-14-22(25)26)11-16(20)13-21(19)24/h5-6,15-21,23-24H,1-4,7-14H2,(H,25,26)/t15?,16-,17?,19-,20+,21-/m0/s1
InChIKeyQBXLSULPTNBBBE-IMPNGBMUSA-N
XLogP3.48
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 53.48
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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CSCCC1C[C@H]2C[C@H](O)[C@@H](C=CC(O)CCOC3CCCC3)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is QBXLSULPTNBBBE-IMPNGBMUSA-N. The full InChI is InChI=1S/C22H36O5S/c23-17(7-9-27-18-3-1-2-4-18)5-6-19-20-12-15(8-10-28-14-22(25)26)11-16(20)13-21(19)24/h5-6,15-21,23-24H,1-4,7-14H2,(H,25,26)/t15?,16-,17?,19-,20+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.59 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70492648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).