(2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione

C23H40O6 — CID 143325192

IUPAC(2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione
SMILESCCC(=O)C(C)CCCC(C)(C[C@@H](C)C(=O)[C@H](C)C1OC(=O)O[C@]1(C)CC)OC
InChIInChI=1S/C23H40O6/c1-9-18(24)15(3)12-11-13-22(6,27-8)14-16(4)19(25)17(5)20-23(7,10-2)29-21(26)28-20/h15-17,20H,9-14H2,1-8H3/t15?,16-,17+,20?,22?,23-/m1/s1
InChIKeyKMUFWNBBMJYQFH-XRCHSHISSA-N
MW412.57 g/mol
LogP5.11
Rot. Bonds13

About (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione

(2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione (PubChem CID 143325192) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione.

Molecular Properties

Compound Name(2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione
PubChem CID143325192
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione
SMILESCCC(=O)C(C)CCCC(C)(C[C@@H](C)C(=O)[C@H](C)C1OC(=O)O[C@]1(C)CC)OC
InChIInChI=1S/C23H40O6/c1-9-18(24)15(3)12-11-13-22(6,27-8)14-16(4)19(25)17(5)20-23(7,10-2)29-21(26)28-20/h15-17,20H,9-14H2,1-8H3/t15?,16-,17+,20?,22?,23-/m1/s1
InChIKeyKMUFWNBBMJYQFH-XRCHSHISSA-N
XLogP5.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione?
The IUPAC name of (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione (CID 143325192) is (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione.
What is the SMILES notation for (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione?
The canonical SMILES for (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione is CCC(=O)C(C)CCCC(C)(C[C@@H](C)C(=O)[C@H](C)C1OC(=O)O[C@]1(C)CC)OC.
What is the InChIKey of (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione?
The InChIKey is KMUFWNBBMJYQFH-XRCHSHISSA-N. The full InChI is InChI=1S/C23H40O6/c1-9-18(24)15(3)12-11-13-22(6,27-8)14-16(4)19(25)17(5)20-23(7,10-2)29-21(26)28-20/h15-17,20H,9-14H2,1-8H3/t15?,16-,17+,20?,22?,23-/m1/s1.
What are the key properties of (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione?
(2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione has a molecular weight of 412.57 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[(5R)-5-ethyl-5-methyl-2-oxo-1,3-dioxolan-4-yl]-6-methoxy-4,6,10-trimethyltridecane-3,11-dione is sourced from PubChem (CID 143325192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).