7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid

C24H37NO5 — CID 123395554

IUPAC7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid
SMILESCCC(C)(C)NCC(O)COC(C)c1ccc(C)c2c1C1C(C(=O)O)C1C(C)(C)O2
InChIInChI=1S/C24H37NO5/c1-8-23(4,5)25-11-15(26)12-29-14(3)16-10-9-13(2)21-17(16)18-19(22(27)28)20(18)24(6,7)30-21/h9-10,14-15,18-20,25-26H,8,11-12H2,1-7H3,(H,27,28)
InChIKeyXWYYMUOKQRESHL-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.80
Rot. Bonds9

About 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid

7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid (PubChem CID 123395554) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid.

Molecular Properties

Compound Name7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid
PubChem CID123395554
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid
SMILESCCC(C)(C)NCC(O)COC(C)c1ccc(C)c2c1C1C(C(=O)O)C1C(C)(C)O2
InChIInChI=1S/C24H37NO5/c1-8-23(4,5)25-11-15(26)12-29-14(3)16-10-9-13(2)21-17(16)18-19(22(27)28)20(18)24(6,7)30-21/h9-10,14-15,18-20,25-26H,8,11-12H2,1-7H3,(H,27,28)
InChIKeyXWYYMUOKQRESHL-UHFFFAOYSA-N
XLogP3.80
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid?
The IUPAC name of 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid (CID 123395554) is 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid.
What is the SMILES notation for 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid?
The canonical SMILES for 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid is CCC(C)(C)NCC(O)COC(C)c1ccc(C)c2c1C1C(C(=O)O)C1C(C)(C)O2.
What is the InChIKey of 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid?
The InChIKey is XWYYMUOKQRESHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5/c1-8-23(4,5)25-11-15(26)12-29-14(3)16-10-9-13(2)21-17(16)18-19(22(27)28)20(18)24(6,7)30-21/h9-10,14-15,18-20,25-26H,8,11-12H2,1-7H3,(H,27,28).
What are the key properties of 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid?
7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid has a molecular weight of 419.56 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]ethyl]-2,2,4-trimethyl-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid is sourced from PubChem (CID 123395554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).