(7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol

C19H36O3 — CID 67499443

IUPAC(7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol
SMILESCCC(O)(CC)CCOC(C)C1CCC2C(O)CCC(C)C21
InChIInChI=1S/C19H36O3/c1-5-19(21,6-2)11-12-22-14(4)15-8-9-16-17(20)10-7-13(3)18(15)16/h13-18,20-21H,5-12H2,1-4H3
InChIKeyUMILYLJPGWVCNA-UHFFFAOYSA-N
MW312.49 g/mol
LogP3.77
Rot. Bonds7

About (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol

(7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol (PubChem CID 67499443) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol
PubChem CID67499443
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name(7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol
SMILESCCC(O)(CC)CCOC(C)C1CCC2C(O)CCC(C)C21
InChIInChI=1S/C19H36O3/c1-5-19(21,6-2)11-12-22-14(4)15-8-9-16-17(20)10-7-13(3)18(15)16/h13-18,20-21H,5-12H2,1-4H3
InChIKeyUMILYLJPGWVCNA-UHFFFAOYSA-N
XLogP3.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol?
The IUPAC name of (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol (CID 67499443) is (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol.
What is the SMILES notation for (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol?
The canonical SMILES for (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol is CCC(O)(CC)CCOC(C)C1CCC2C(O)CCC(C)C21.
What is the InChIKey of (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol?
The InChIKey is UMILYLJPGWVCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-5-19(21,6-2)11-12-22-14(4)15-8-9-16-17(20)10-7-13(3)18(15)16/h13-18,20-21H,5-12H2,1-4H3.
What are the key properties of (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol?
(7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol has a molecular weight of 312.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol is sourced from PubChem (CID 67499443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).