7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione

C29H48O9 — CID 162954471

IUPAC7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3
InChIKeyHVTQLPWTUIEUBT-UHFFFAOYSA-N
MW540.69 g/mol
LogP2.68
Rot. Bonds4

About 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione

7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 162954471) has the molecular formula C29H48O9 and a molecular weight of 540.69 g/mol. Its IUPAC name is 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID162954471
Molecular FormulaC29H48O9
Molecular Weight540.69 g/mol
Exact Mass540.33
IUPAC Name7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3
InChIKeyHVTQLPWTUIEUBT-UHFFFAOYSA-N
XLogP2.68
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 162954471) is 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCC1CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)C(O)C(O)C1O.
What is the InChIKey of 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is HVTQLPWTUIEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3.
What are the key properties of 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 540.69 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 162954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).