[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C27H42O5 — CID 58846981

IUPAC[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(C)C)CC(=O)O3)C21
InChIInChI=1S/C27H42O5/c1-7-18(5)27(29)32-24-13-17(4)12-20-9-8-19(6)23(26(20)24)11-10-21-14-22(30-16(2)3)15-25(28)31-21/h8-9,12,16-19,21-24,26H,7,10-11,13-15H2,1-6H3
InChIKeyVGKGFYMCCIVWRJ-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.63
Rot. Bonds8

About [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 58846981) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID58846981
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(C)C)CC(=O)O3)C21
InChIInChI=1S/C27H42O5/c1-7-18(5)27(29)32-24-13-17(4)12-20-9-8-19(6)23(26(20)24)11-10-21-14-22(30-16(2)3)15-25(28)31-21/h8-9,12,16-19,21-24,26H,7,10-11,13-15H2,1-6H3
InChIKeyVGKGFYMCCIVWRJ-UHFFFAOYSA-N
XLogP5.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 58846981) is [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(C)C)CC(=O)O3)C21.
What is the InChIKey of [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is VGKGFYMCCIVWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-7-18(5)27(29)32-24-13-17(4)12-20-9-8-19(6)23(26(20)24)11-10-21-14-22(30-16(2)3)15-25(28)31-21/h8-9,12,16-19,21-24,26H,7,10-11,13-15H2,1-6H3.
What are the key properties of [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 446.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 58846981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).