2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

C24H38O5 — CID 18608645

IUPAC2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCC(C)=CCCC(C)C[C@@H](O)C#C[C@@H]1[C@@H]2CC(CCOCC(=O)O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H38O5/c1-16(2)5-4-6-17(3)11-20(25)7-8-21-22-13-18(9-10-29-15-24(27)28)12-19(22)14-23(21)26/h5,17-23,25-26H,4,6,9-15H2,1-3H3,(H,27,28)/t17?,18?,19-,20+,21-,22-,23-/m1/s1
InChIKeyVDUUGBJPCNEGKP-JVQSZZNMSA-N
MW406.56 g/mol
LogP3.64
Rot. Bonds10

About 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (PubChem CID 18608645) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
PubChem CID18608645
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCC(C)=CCCC(C)C[C@@H](O)C#C[C@@H]1[C@@H]2CC(CCOCC(=O)O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H38O5/c1-16(2)5-4-6-17(3)11-20(25)7-8-21-22-13-18(9-10-29-15-24(27)28)12-19(22)14-23(21)26/h5,17-23,25-26H,4,6,9-15H2,1-3H3,(H,27,28)/t17?,18?,19-,20+,21-,22-,23-/m1/s1
InChIKeyVDUUGBJPCNEGKP-JVQSZZNMSA-N
XLogP3.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (CID 18608645) is 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is CC(C)=CCCC(C)C[C@@H](O)C#C[C@@H]1[C@@H]2CC(CCOCC(=O)O)C[C@@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The InChIKey is VDUUGBJPCNEGKP-JVQSZZNMSA-N. The full InChI is InChI=1S/C24H38O5/c1-16(2)5-4-6-17(3)11-20(25)7-8-21-22-13-18(9-10-29-15-24(27)28)12-19(22)14-23(21)26/h5,17-23,25-26H,4,6,9-15H2,1-3H3,(H,27,28)/t17?,18?,19-,20+,21-,22-,23-/m1/s1.
What are the key properties of 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid has a molecular weight of 406.56 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 18608645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).