(4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one

C23H36O3 — CID 134288831

IUPAC(4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCCCCC(CCC(=O)CC)C1C[C@@H](COC)C2=CC(=O)C=C[C@]2(C)C1
InChIInChI=1S/C23H36O3/c1-5-7-8-17(9-10-20(24)6-2)18-13-19(16-26-4)22-14-21(25)11-12-23(22,3)15-18/h11-12,14,17-19H,5-10,13,15-16H2,1-4H3/t17?,18?,19-,23+/m0/s1
InChIKeyWNYGBRBIOLHZTL-AKGDMFDRSA-N
MW360.54 g/mol
LogP5.30
Rot. Bonds10

About (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one

(4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 134288831) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID134288831
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCCCCC(CCC(=O)CC)C1C[C@@H](COC)C2=CC(=O)C=C[C@]2(C)C1
InChIInChI=1S/C23H36O3/c1-5-7-8-17(9-10-20(24)6-2)18-13-19(16-26-4)22-14-21(25)11-12-23(22,3)15-18/h11-12,14,17-19H,5-10,13,15-16H2,1-4H3/t17?,18?,19-,23+/m0/s1
InChIKeyWNYGBRBIOLHZTL-AKGDMFDRSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one (CID 134288831) is (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one is CCCCC(CCC(=O)CC)C1C[C@@H](COC)C2=CC(=O)C=C[C@]2(C)C1.
What is the InChIKey of (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is WNYGBRBIOLHZTL-AKGDMFDRSA-N. The full InChI is InChI=1S/C23H36O3/c1-5-7-8-17(9-10-20(24)6-2)18-13-19(16-26-4)22-14-21(25)11-12-23(22,3)15-18/h11-12,14,17-19H,5-10,13,15-16H2,1-4H3/t17?,18?,19-,23+/m0/s1.
What are the key properties of (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one?
(4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 360.54 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 134288831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).