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

C24H40O3 — CID 57090891

IUPAC1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-9-methyldec-8-en-1-one
SMILESCC(C)=CCCCCCCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H40O3/c1-18(2)11-7-4-3-5-9-13-22(26)24-21-16-19(12-8-6-10-14-25)15-20(21)17-23(24)27/h11,15,20-21,23-25,27H,3-10,12-14,16-17H2,1-2H3/t20-,21-,23-,24+/m1/s1
InChIKeyBDQQASUDLMKPLL-KOVSNXQUSA-N
MW376.58 g/mol
LogP5.36
Rot. Bonds13

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

1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-9-methyldec-8-en-1-one (PubChem CID 57090891) 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]-9-methyldec-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]-9-methyldec-8-en-1-one
PubChem CID57090891
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]-9-methyldec-8-en-1-one
SMILESCC(C)=CCCCCCCC(=O)[C@@H]1[C@@H]2CC(CCCCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H40O3/c1-18(2)11-7-4-3-5-9-13-22(26)24-21-16-19(12-8-6-10-14-25)15-20(21)17-23(24)27/h11,15,20-21,23-25,27H,3-10,12-14,16-17H2,1-2H3/t20-,21-,23-,24+/m1/s1
InChIKeyBDQQASUDLMKPLL-KOVSNXQUSA-N
XLogP5.36
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 ≤ 55.36
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]-9-methyldec-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]-9-methyldec-8-en-1-one (CID 57090891) is 1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-9-methyldec-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]-9-methyldec-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]-9-methyldec-8-en-1-one is CC(C)=CCCCCCCC(=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]-9-methyldec-8-en-1-one?
The InChIKey is BDQQASUDLMKPLL-KOVSNXQUSA-N. The full InChI is InChI=1S/C24H40O3/c1-18(2)11-7-4-3-5-9-13-22(26)24-21-16-19(12-8-6-10-14-25)15-20(21)17-23(24)27/h11,15,20-21,23-25,27H,3-10,12-14,16-17H2,1-2H3/t20-,21-,23-,24+/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]-9-methyldec-8-en-1-one?
1-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-9-methyldec-8-en-1-one has a molecular weight of 376.58 g/mol, XLogP of 5.36, 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]-9-methyldec-8-en-1-one is sourced from PubChem (CID 57090891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).