4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one

C24H38O5 — CID 145131688

IUPAC4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one
SMILESCCC(C)COC1CC(C)=CC2=CC(O)C(C)C(CCC3CC(O)CC(=O)O3)C21
InChIInChI=1S/C24H38O5/c1-5-14(2)13-28-22-9-15(3)8-17-10-21(26)16(4)20(24(17)22)7-6-19-11-18(25)12-23(27)29-19/h8,10,14,16,18-22,24-26H,5-7,9,11-13H2,1-4H3
InChIKeyZNANEWGCGSDHOT-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.78
Rot. Bonds7

About 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one

4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one (PubChem CID 145131688) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one
PubChem CID145131688
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one
SMILESCCC(C)COC1CC(C)=CC2=CC(O)C(C)C(CCC3CC(O)CC(=O)O3)C21
InChIInChI=1S/C24H38O5/c1-5-14(2)13-28-22-9-15(3)8-17-10-21(26)16(4)20(24(17)22)7-6-19-11-18(25)12-23(27)29-19/h8,10,14,16,18-22,24-26H,5-7,9,11-13H2,1-4H3
InChIKeyZNANEWGCGSDHOT-UHFFFAOYSA-N
XLogP3.78
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one?
The IUPAC name of 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one (CID 145131688) is 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one.
What is the SMILES notation for 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one?
The canonical SMILES for 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one is CCC(C)COC1CC(C)=CC2=CC(O)C(C)C(CCC3CC(O)CC(=O)O3)C21.
What is the InChIKey of 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one?
The InChIKey is ZNANEWGCGSDHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-5-14(2)13-28-22-9-15(3)8-17-10-21(26)16(4)20(24(17)22)7-6-19-11-18(25)12-23(27)29-19/h8,10,14,16,18-22,24-26H,5-7,9,11-13H2,1-4H3.
What are the key properties of 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one?
4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one has a molecular weight of 406.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one is sourced from PubChem (CID 145131688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).