1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one

C25H42O3 — CID 57186255

IUPAC1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one
SMILESCC(C)=CCCCCCCCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H42O3/c1-19(2)12-8-5-3-4-6-10-14-23(27)25-22-17-20(13-9-7-11-15-26)16-21(22)18-24(25)28/h12,16,21-22,24-26,28H,3-11,13-15,17-18H2,1-2H3/t21-,22-,24-,25+/m1/s1
InChIKeyUIERIEKXGZITIA-MFYODDQASA-N
MW390.61 g/mol
LogP5.75
Rot. Bonds14

About 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one

1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one (PubChem CID 57186255) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one.

Molecular Properties

Compound Name1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one
PubChem CID57186255
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one
SMILESCC(C)=CCCCCCCCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H42O3/c1-19(2)12-8-5-3-4-6-10-14-23(27)25-22-17-20(13-9-7-11-15-26)16-21(22)18-24(25)28/h12,16,21-22,24-26,28H,3-11,13-15,17-18H2,1-2H3/t21-,22-,24-,25+/m1/s1
InChIKeyUIERIEKXGZITIA-MFYODDQASA-N
XLogP5.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one?
The IUPAC name of 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one (CID 57186255) is 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one.
What is the SMILES notation for 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one?
The canonical SMILES for 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one is CC(C)=CCCCCCCCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O.
What is the InChIKey of 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one?
The InChIKey is UIERIEKXGZITIA-MFYODDQASA-N. The full InChI is InChI=1S/C25H42O3/c1-19(2)12-8-5-3-4-6-10-14-23(27)25-22-17-20(13-9-7-11-15-26)16-21(22)18-24(25)28/h12,16,21-22,24-26,28H,3-11,13-15,17-18H2,1-2H3/t21-,22-,24-,25+/m1/s1.
What are the key properties of 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one?
1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one has a molecular weight of 390.61 g/mol, XLogP of 5.75, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-10-methylundec-9-en-1-one is sourced from PubChem (CID 57186255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).