1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-4,4-dimethylnon-8-en-1-one

C24H40O3 — CID 57151431

IUPAC1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-4,4-dimethylnon-8-en-1-one
SMILESC=CCCCC(C)(C)CCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H40O3/c1-4-5-8-12-24(2,3)13-11-21(26)23-20-16-18(10-7-6-9-14-25)15-19(20)17-22(23)27/h4,15,19-20,22-23,25,27H,1,5-14,16-17H2,2-3H3/t19-,20-,22-,23+/m1/s1
InChIKeyVROJPGOWBUYHAI-PRTQVNTJSA-N
MW376.58 g/mol
LogP5.21
Rot. Bonds13

About 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-4,4-dimethylnon-8-en-1-one

1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-4,4-dimethylnon-8-en-1-one (PubChem CID 57151431) has the molecular formula C24H40O3 and a molecular weight of 376.58 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]-4,4-dimethylnon-8-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]-4,4-dimethylnon-8-en-1-one
PubChem CID57151431
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-4,4-dimethylnon-8-en-1-one
SMILESC=CCCCC(C)(C)CCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H40O3/c1-4-5-8-12-24(2,3)13-11-21(26)23-20-16-18(10-7-6-9-14-25)15-19(20)17-22(23)27/h4,15,19-20,22-23,25,27H,1,5-14,16-17H2,2-3H3/t19-,20-,22-,23+/m1/s1
InChIKeyVROJPGOWBUYHAI-PRTQVNTJSA-N
XLogP5.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.21
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]-4,4-dimethylnon-8-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]-4,4-dimethylnon-8-en-1-one (CID 57151431) is 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-4,4-dimethylnon-8-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]-4,4-dimethylnon-8-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]-4,4-dimethylnon-8-en-1-one is C=CCCCC(C)(C)CCC(=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]-4,4-dimethylnon-8-en-1-one?
The InChIKey is VROJPGOWBUYHAI-PRTQVNTJSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-5-8-12-24(2,3)13-11-21(26)23-20-16-18(10-7-6-9-14-25)15-19(20)17-22(23)27/h4,15,19-20,22-23,25,27H,1,5-14,16-17H2,2-3H3/t19-,20-,22-,23+/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]-4,4-dimethylnon-8-en-1-one?
1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-4,4-dimethylnon-8-en-1-one has a molecular weight of 376.58 g/mol, XLogP of 5.21, 13 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]-4,4-dimethylnon-8-en-1-one is sourced from PubChem (CID 57151431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).