1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C23H42O4 — CID 57039627

IUPAC1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCCC(CC)(CCC=CC(C)(O)C1CCC2C(O)CCCC21C)OCOC
InChIInChI=1S/C23H42O4/c1-6-23(7-2,27-17-26-5)16-9-8-15-22(4,25)20-13-12-18-19(24)11-10-14-21(18,20)3/h8,15,18-20,24-25H,6-7,9-14,16-17H2,1-5H3
InChIKeyMJJPUGCWTYRMTO-UHFFFAOYSA-N
MW382.59 g/mol
LogP4.83
Rot. Bonds10

About 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 57039627) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID57039627
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCCC(CC)(CCC=CC(C)(O)C1CCC2C(O)CCCC21C)OCOC
InChIInChI=1S/C23H42O4/c1-6-23(7-2,27-17-26-5)16-9-8-15-22(4,25)20-13-12-18-19(24)11-10-14-21(18,20)3/h8,15,18-20,24-25H,6-7,9-14,16-17H2,1-5H3
InChIKeyMJJPUGCWTYRMTO-UHFFFAOYSA-N
XLogP4.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 57039627) is 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CCC(CC)(CCC=CC(C)(O)C1CCC2C(O)CCCC21C)OCOC.
What is the InChIKey of 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is MJJPUGCWTYRMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-6-23(7-2,27-17-26-5)16-9-8-15-22(4,25)20-13-12-18-19(24)11-10-14-21(18,20)3/h8,15,18-20,24-25H,6-7,9-14,16-17H2,1-5H3.
What are the key properties of 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 382.59 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-ethyl-2-hydroxy-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 57039627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).