4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one

C23H44O5 — CID 20675640

IUPAC4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one
SMILESCOC1C(C)CC(C)CC(C)(C)C(O)C(C)C(O)C(C)C(=O)OC(C)C1(C)C
InChIInChI=1S/C23H44O5/c1-13-11-14(2)20(27-10)23(8,9)17(5)28-21(26)16(4)18(24)15(3)19(25)22(6,7)12-13/h13-20,24-25H,11-12H2,1-10H3
InChIKeyVUVNERBJBOHGNH-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.05
Rot. Bonds1

About 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one

4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one (PubChem CID 20675640) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one
PubChem CID20675640
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one
SMILESCOC1C(C)CC(C)CC(C)(C)C(O)C(C)C(O)C(C)C(=O)OC(C)C1(C)C
InChIInChI=1S/C23H44O5/c1-13-11-14(2)20(27-10)23(8,9)17(5)28-21(26)16(4)18(24)15(3)19(25)22(6,7)12-13/h13-20,24-25H,11-12H2,1-10H3
InChIKeyVUVNERBJBOHGNH-UHFFFAOYSA-N
XLogP4.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one?
The IUPAC name of 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one (CID 20675640) is 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one is COC1C(C)CC(C)CC(C)(C)C(O)C(C)C(O)C(C)C(=O)OC(C)C1(C)C.
What is the InChIKey of 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one?
The InChIKey is VUVNERBJBOHGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-13-11-14(2)20(27-10)23(8,9)17(5)28-21(26)16(4)18(24)15(3)19(25)22(6,7)12-13/h13-20,24-25H,11-12H2,1-10H3.
What are the key properties of 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one?
4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one has a molecular weight of 400.60 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-12-methoxy-3,5,7,7,9,11,13,13,14-nonamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 20675640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).