2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C24H30O5 — CID 14860514

IUPAC2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2
InChIInChI=1S/C24H30O5/c25-21(15-5-2-1-3-6-15)10-9-18-19-11-16-7-4-8-23(29-14-24(27)28)20(16)12-17(19)13-22(18)26/h4,7-8,15,17-19,21-22,25-26H,1-3,5-6,11-14H2,(H,27,28)/t17-,18+,19-,21+,22+/m0/s1
InChIKeyKHDCACCYYAXEOD-PLJZGSKRSA-N
MW398.50 g/mol
LogP2.81
Rot. Bonds4

About 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 14860514) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID14860514
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2
InChIInChI=1S/C24H30O5/c25-21(15-5-2-1-3-6-15)10-9-18-19-11-16-7-4-8-23(29-14-24(27)28)20(16)12-17(19)13-22(18)26/h4,7-8,15,17-19,21-22,25-26H,1-3,5-6,11-14H2,(H,27,28)/t17-,18+,19-,21+,22+/m0/s1
InChIKeyKHDCACCYYAXEOD-PLJZGSKRSA-N
XLogP2.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 14860514) is 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2.
What is the InChIKey of 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is KHDCACCYYAXEOD-PLJZGSKRSA-N. The full InChI is InChI=1S/C24H30O5/c25-21(15-5-2-1-3-6-15)10-9-18-19-11-16-7-4-8-23(29-14-24(27)28)20(16)12-17(19)13-22(18)26/h4,7-8,15,17-19,21-22,25-26H,1-3,5-6,11-14H2,(H,27,28)/t17-,18+,19-,21+,22+/m0/s1.
What are the key properties of 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 398.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,3aS,9aS)-1-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 14860514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).