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

C28H44O5 — CID 58846986

IUPAC[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(C)C)CC(=O)O3)C21
InChIInChI=1S/C28H44O5/c1-8-28(6,7)27(30)33-24-14-18(4)13-20-10-9-19(5)23(26(20)24)12-11-21-15-22(31-17(2)3)16-25(29)32-21/h9-10,13,17-19,21-24,26H,8,11-12,14-16H2,1-7H3
InChIKeyJCIRSHMEPOPINX-UHFFFAOYSA-N
MW460.66 g/mol
LogP6.02
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] 2,2-dimethylbutanoate

[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 58846986) has the molecular formula C28H44O5 and a molecular weight of 460.66 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] 2,2-dimethylbutanoate.

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] 2,2-dimethylbutanoate
PubChem CID58846986
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
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] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(C)C)CC(=O)O3)C21
InChIInChI=1S/C28H44O5/c1-8-28(6,7)27(30)33-24-14-18(4)13-20-10-9-19(5)23(26(20)24)12-11-21-15-22(31-17(2)3)16-25(29)32-21/h9-10,13,17-19,21-24,26H,8,11-12,14-16H2,1-7H3
InChIKeyJCIRSHMEPOPINX-UHFFFAOYSA-N
XLogP6.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.02
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] 2,2-dimethylbutanoate with MolForge

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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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate (CID 58846986) is [3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate is CCC(C)(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] 2,2-dimethylbutanoate?
The InChIKey is JCIRSHMEPOPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5/c1-8-28(6,7)27(30)33-24-14-18(4)13-20-10-9-19(5)23(26(20)24)12-11-21-15-22(31-17(2)3)16-25(29)32-21/h9-10,13,17-19,21-24,26H,8,11-12,14-16H2,1-7H3.
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] 2,2-dimethylbutanoate?
[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 460.66 g/mol, XLogP of 6.02, 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] 2,2-dimethylbutanoate is sourced from PubChem (CID 58846986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).