methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate

C28H44O5 — CID 123161527

IUPACmethyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate
SMILESCCC1=CC(=O)C2(C)C(C(C)CCC(=O)OC)CCC2C1CCC1CCCC(OC(C)=O)C1
InChIInChI=1S/C28H44O5/c1-6-21-17-26(30)28(4)24(18(2)10-15-27(31)32-5)13-14-25(28)23(21)12-11-20-8-7-9-22(16-20)33-19(3)29/h17-18,20,22-25H,6-16H2,1-5H3
InChIKeyBBQRKSFEMYLOIF-UHFFFAOYSA-N
MW460.66 g/mol
LogP6.05
Rot. Bonds9

About methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate

methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate (PubChem CID 123161527) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate
PubChem CID123161527
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Namemethyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate
SMILESCCC1=CC(=O)C2(C)C(C(C)CCC(=O)OC)CCC2C1CCC1CCCC(OC(C)=O)C1
InChIInChI=1S/C28H44O5/c1-6-21-17-26(30)28(4)24(18(2)10-15-27(31)32-5)13-14-25(28)23(21)12-11-20-8-7-9-22(16-20)33-19(3)29/h17-18,20,22-25H,6-16H2,1-5H3
InChIKeyBBQRKSFEMYLOIF-UHFFFAOYSA-N
XLogP6.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate?
The IUPAC name of methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate (CID 123161527) is methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate.
What is the SMILES notation for methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate?
The canonical SMILES for methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate is CCC1=CC(=O)C2(C)C(C(C)CCC(=O)OC)CCC2C1CCC1CCCC(OC(C)=O)C1.
What is the InChIKey of methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate?
The InChIKey is BBQRKSFEMYLOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5/c1-6-21-17-26(30)28(4)24(18(2)10-15-27(31)32-5)13-14-25(28)23(21)12-11-20-8-7-9-22(16-20)33-19(3)29/h17-18,20,22-25H,6-16H2,1-5H3.
What are the key properties of methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate?
methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate has a molecular weight of 460.66 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3-acetyloxycyclohexyl)ethyl]-5-ethyl-7a-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-inden-1-yl]pentanoate is sourced from PubChem (CID 123161527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).