(7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

C17H30O3 — CID 66750385

IUPAC(7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC1CCC(=O)C2CCC([C@@H](C)OCCC(C)(C)O)C12
InChIInChI=1S/C17H30O3/c1-11-5-8-15(18)14-7-6-13(16(11)14)12(2)20-10-9-17(3,4)19/h11-14,16,19H,5-10H2,1-4H3/t11?,12-,13?,14?,16?/m1/s1
InChIKeyOSSOXNJHPYLEPS-ZLOJBABVSA-N
MW282.42 g/mol
LogP3.19
Rot. Bonds5

About (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

(7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (PubChem CID 66750385) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.

Molecular Properties

Compound Name(7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
PubChem CID66750385
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC1CCC(=O)C2CCC([C@@H](C)OCCC(C)(C)O)C12
InChIInChI=1S/C17H30O3/c1-11-5-8-15(18)14-7-6-13(16(11)14)12(2)20-10-9-17(3,4)19/h11-14,16,19H,5-10H2,1-4H3/t11?,12-,13?,14?,16?/m1/s1
InChIKeyOSSOXNJHPYLEPS-ZLOJBABVSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The IUPAC name of (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (CID 66750385) is (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.
What is the SMILES notation for (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The canonical SMILES for (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is CC1CCC(=O)C2CCC([C@@H](C)OCCC(C)(C)O)C12.
What is the InChIKey of (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The InChIKey is OSSOXNJHPYLEPS-ZLOJBABVSA-N. The full InChI is InChI=1S/C17H30O3/c1-11-5-8-15(18)14-7-6-13(16(11)14)12(2)20-10-9-17(3,4)19/h11-14,16,19H,5-10H2,1-4H3/t11?,12-,13?,14?,16?/m1/s1.
What are the key properties of (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
(7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one has a molecular weight of 282.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is sourced from PubChem (CID 66750385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).