(2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C24H40O3 — CID 67770147

IUPAC(2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESC=CCCCC(C)(C)CC=C(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/h4,11,15,19-20,22-23,25-27H,1,5-10,12-14,16-17H2,2-3H3/t19-,20-,22-,23+/m1/s1
InChIKeyWZFFVMSZCGDREA-PRTQVNTJSA-N
MW376.58 g/mol
LogP5.70
Rot. Bonds12

About (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 67770147) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID67770147
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESC=CCCCC(C)(C)CC=C(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/h4,11,15,19-20,22-23,25-27H,1,5-10,12-14,16-17H2,2-3H3/t19-,20-,22-,23+/m1/s1
InChIKeyWZFFVMSZCGDREA-PRTQVNTJSA-N
XLogP5.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 67770147) is (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is C=CCCCC(C)(C)CC=C(O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is WZFFVMSZCGDREA-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/h4,11,15,19-20,22-23,25-27H,1,5-10,12-14,16-17H2,2-3H3/t19-,20-,22-,23+/m1/s1.
What are the key properties of (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 376.58 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,6aR)-3-(1-hydroxy-4,4-dimethylnona-1,8-dienyl)-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 67770147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).