16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C24H35NO6 — CID 4836551

IUPAC16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESCOc1cc(OCC(O)CN(C)C)cc2c1C(=O)OC(C)CCCC(=O)CCCC=C2
InChIInChI=1S/C24H35NO6/c1-17-9-8-12-19(26)11-7-5-6-10-18-13-21(30-16-20(27)15-25(2)3)14-22(29-4)23(18)24(28)31-17/h6,10,13-14,17,20,27H,5,7-9,11-12,15-16H2,1-4H3
InChIKeyKRRRXNRHSFCQCH-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.48
Rot. Bonds6

About 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 4836551) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

Compound Name16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
PubChem CID4836551
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESCOc1cc(OCC(O)CN(C)C)cc2c1C(=O)OC(C)CCCC(=O)CCCC=C2
InChIInChI=1S/C24H35NO6/c1-17-9-8-12-19(26)11-7-5-6-10-18-13-21(30-16-20(27)15-25(2)3)14-22(29-4)23(18)24(28)31-17/h6,10,13-14,17,20,27H,5,7-9,11-12,15-16H2,1-4H3
InChIKeyKRRRXNRHSFCQCH-UHFFFAOYSA-N
XLogP3.48
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The IUPAC name of 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 4836551) is 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.
What is the SMILES notation for 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The canonical SMILES for 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is COc1cc(OCC(O)CN(C)C)cc2c1C(=O)OC(C)CCCC(=O)CCCC=C2.
What is the InChIKey of 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The InChIKey is KRRRXNRHSFCQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-17-9-8-12-19(26)11-7-5-6-10-18-13-21(30-16-20(27)15-25(2)3)14-22(29-4)23(18)24(28)31-17/h6,10,13-14,17,20,27H,5,7-9,11-12,15-16H2,1-4H3.
What are the key properties of 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 433.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 4836551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).