9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal

C22H36O3 — CID 57259012

IUPAC9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal
SMILESO=CCCCCCCC=C[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C22H36O3/c23-13-9-5-3-1-2-4-8-12-20-21-16-18(11-7-6-10-14-24)15-19(21)17-22(20)25/h8,12-13,15,19-22,24-25H,1-7,9-11,14,16-17H2/t19-,20-,21-,22-/m1/s1
InChIKeyRWHDMPHLVWXZMD-GXRSIYKFSA-N
MW348.53 g/mol
LogP4.58
Rot. Bonds13

About 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal

9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal (PubChem CID 57259012) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal.

Molecular Properties

Compound Name9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal
PubChem CID57259012
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal
SMILESO=CCCCCCCC=C[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C22H36O3/c23-13-9-5-3-1-2-4-8-12-20-21-16-18(11-7-6-10-14-24)15-19(21)17-22(20)25/h8,12-13,15,19-22,24-25H,1-7,9-11,14,16-17H2/t19-,20-,21-,22-/m1/s1
InChIKeyRWHDMPHLVWXZMD-GXRSIYKFSA-N
XLogP4.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal?
The IUPAC name of 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal (CID 57259012) is 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal.
What is the SMILES notation for 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal?
The canonical SMILES for 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal is O=CCCCCCCC=C[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O.
What is the InChIKey of 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal?
The InChIKey is RWHDMPHLVWXZMD-GXRSIYKFSA-N. The full InChI is InChI=1S/C22H36O3/c23-13-9-5-3-1-2-4-8-12-20-21-16-18(11-7-6-10-14-24)15-19(21)17-22(20)25/h8,12-13,15,19-22,24-25H,1-7,9-11,14,16-17H2/t19-,20-,21-,22-/m1/s1.
What are the key properties of 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal?
9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal has a molecular weight of 348.53 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal is sourced from PubChem (CID 57259012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).