(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one

C24H40O4 — CID 57274584

IUPAC(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one
SMILESCC(C)=CCC[C@@H](C)CCCC(=O)[C@@H]1[C@@H]2CC(CCOCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H40O4/c1-17(2)6-4-7-18(3)8-5-9-22(26)24-21-15-19(10-12-28-13-11-25)14-20(21)16-23(24)27/h6,14,18,20-21,23-25,27H,4-5,7-13,15-16H2,1-3H3/t18-,20-,21-,23-,24+/m1/s1
InChIKeyLBAHPSZVACQZLH-LGZLLEBASA-N
MW392.58 g/mol
LogP4.45
Rot. Bonds13

About (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one

(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one (PubChem CID 57274584) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one.

Molecular Properties

Compound Name(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one
PubChem CID57274584
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one
SMILESCC(C)=CCC[C@@H](C)CCCC(=O)[C@@H]1[C@@H]2CC(CCOCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H40O4/c1-17(2)6-4-7-18(3)8-5-9-22(26)24-21-15-19(10-12-28-13-11-25)14-20(21)16-23(24)27/h6,14,18,20-21,23-25,27H,4-5,7-13,15-16H2,1-3H3/t18-,20-,21-,23-,24+/m1/s1
InChIKeyLBAHPSZVACQZLH-LGZLLEBASA-N
XLogP4.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one?
The IUPAC name of (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one (CID 57274584) is (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one.
What is the SMILES notation for (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one?
The canonical SMILES for (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one is CC(C)=CCC[C@@H](C)CCCC(=O)[C@@H]1[C@@H]2CC(CCOCCO)=C[C@@H]2C[C@H]1O.
What is the InChIKey of (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one?
The InChIKey is LBAHPSZVACQZLH-LGZLLEBASA-N. The full InChI is InChI=1S/C24H40O4/c1-17(2)6-4-7-18(3)8-5-9-22(26)24-21-15-19(10-12-28-13-11-25)14-20(21)16-23(24)27/h6,14,18,20-21,23-25,27H,4-5,7-13,15-16H2,1-3H3/t18-,20-,21-,23-,24+/m1/s1.
What are the key properties of (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one?
(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one has a molecular weight of 392.58 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one is sourced from PubChem (CID 57274584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).