methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate

C27H38O7 — CID 613434

IUPACmethyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate
SMILESCOC(=O)CCC1C(=O)CCC2(C)C(OC(=O)CCC3C(=O)CCC4(C)C(=O)CCC34)CCC12
InChIInChI=1S/C27H38O7/c1-26-14-12-20(28)16(18(26)6-8-22(26)30)5-11-25(32)34-23-9-7-19-17(4-10-24(31)33-3)21(29)13-15-27(19,23)2/h16-19,23H,4-15H2,1-3H3
InChIKeyFTZPWTDIYKXBKY-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.99
Rot. Bonds7

About methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate

methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate (PubChem CID 613434) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate
PubChem CID613434
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Namemethyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate
SMILESCOC(=O)CCC1C(=O)CCC2(C)C(OC(=O)CCC3C(=O)CCC4(C)C(=O)CCC34)CCC12
InChIInChI=1S/C27H38O7/c1-26-14-12-20(28)16(18(26)6-8-22(26)30)5-11-25(32)34-23-9-7-19-17(4-10-24(31)33-3)21(29)13-15-27(19,23)2/h16-19,23H,4-15H2,1-3H3
InChIKeyFTZPWTDIYKXBKY-UHFFFAOYSA-N
XLogP3.99
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate (CID 613434) is methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate is COC(=O)CCC1C(=O)CCC2(C)C(OC(=O)CCC3C(=O)CCC4(C)C(=O)CCC34)CCC12.
What is the InChIKey of methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate?
The InChIKey is FTZPWTDIYKXBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O7/c1-26-14-12-20(28)16(18(26)6-8-22(26)30)5-11-25(32)34-23-9-7-19-17(4-10-24(31)33-3)21(29)13-15-27(19,23)2/h16-19,23H,4-15H2,1-3H3.
What are the key properties of methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate?
methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate has a molecular weight of 474.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3-(7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl)propanoyloxy]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoate is sourced from PubChem (CID 613434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).