2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

C19H32O5 — CID 70447836

IUPAC2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCC(C)CCC=C(O)[C@@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H32O5/c1-12(2)4-3-5-16(20)19-15-9-13(6-7-24-11-18(22)23)8-14(15)10-17(19)21/h5,12-15,17,19-21H,3-4,6-11H2,1-2H3,(H,22,23)/t13-,14-,15-,17+,19+/m1/s1
InChIKeyDSWIXHLEBMSVAM-CMQWMLGXSA-N
MW340.46 g/mol
LogP3.38
Rot. Bonds9

About 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (PubChem CID 70447836) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
PubChem CID70447836
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCC(C)CCC=C(O)[C@@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H32O5/c1-12(2)4-3-5-16(20)19-15-9-13(6-7-24-11-18(22)23)8-14(15)10-17(19)21/h5,12-15,17,19-21H,3-4,6-11H2,1-2H3,(H,22,23)/t13-,14-,15-,17+,19+/m1/s1
InChIKeyDSWIXHLEBMSVAM-CMQWMLGXSA-N
XLogP3.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (CID 70447836) is 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is CC(C)CCC=C(O)[C@@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O.
What is the InChIKey of 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The InChIKey is DSWIXHLEBMSVAM-CMQWMLGXSA-N. The full InChI is InChI=1S/C19H32O5/c1-12(2)4-3-5-16(20)19-15-9-13(6-7-24-11-18(22)23)8-14(15)10-17(19)21/h5,12-15,17,19-21H,3-4,6-11H2,1-2H3,(H,22,23)/t13-,14-,15-,17+,19+/m1/s1.
What are the key properties of 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid has a molecular weight of 340.46 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 70447836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).