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

C24H34O4 — CID 25029024

IUPAC[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-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=CC(=O)O3)C21
InChIInChI=1S/C24H34O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,13,15-17,19-21,23H,5,7,11-12,14H2,1-4H3
InChIKeySPIVMHAGTHFLMO-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.00
Rot. Bonds6

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

[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 25029024) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-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-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID25029024
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-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=CC(=O)O3)C21
InChIInChI=1S/C24H34O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,13,15-17,19-21,23H,5,7,11-12,14H2,1-4H3
InChIKeySPIVMHAGTHFLMO-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-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-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 25029024) is [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-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-2,3-dihydropyran-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-2,3-dihydropyran-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=CC(=O)O3)C21.
What is the InChIKey of [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is SPIVMHAGTHFLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,13,15-17,19-21,23H,5,7,11-12,14H2,1-4H3.
What are the key properties of [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 386.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 25029024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).