(4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione

C13H20O5 — CID 139586435

IUPAC(4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCO[C@@H]1CC(=O)C=CC[C@@H](C)OC(=O)C[C@H](O)C1
InChIInChI=1S/C13H20O5/c1-9-4-3-5-10(14)6-12(17-2)7-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3/t9-,11-,12-/m1/s1
InChIKeyHGAIDVLZTGTVNA-YUSALJHKSA-N
MW256.30 g/mol
LogP0.99
Rot. Bonds1

About (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione

(4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 139586435) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione
PubChem CID139586435
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCO[C@@H]1CC(=O)C=CC[C@@H](C)OC(=O)C[C@H](O)C1
InChIInChI=1S/C13H20O5/c1-9-4-3-5-10(14)6-12(17-2)7-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3/t9-,11-,12-/m1/s1
InChIKeyHGAIDVLZTGTVNA-YUSALJHKSA-N
XLogP0.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione (CID 139586435) is (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione is CO[C@@H]1CC(=O)C=CC[C@@H](C)OC(=O)C[C@H](O)C1.
What is the InChIKey of (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is HGAIDVLZTGTVNA-YUSALJHKSA-N. The full InChI is InChI=1S/C13H20O5/c1-9-4-3-5-10(14)6-12(17-2)7-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3/t9-,11-,12-/m1/s1.
What are the key properties of (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione?
(4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 256.30 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,12R)-4-hydroxy-6-methoxy-12-methyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 139586435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).