(3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one

C12H20O4 — CID 6442336

IUPAC(3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@@H]1CCCCC[C@H](O)[C@@H](O)/C=C\C(=O)O1
InChIInChI=1S/C12H20O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-11,13-14H,2-6H2,1H3/b8-7-/t9-,10+,11+/m1/s1
InChIKeyPLHJPQNLCWFPFY-DCOWIPOFSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds

About (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one

(3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one (PubChem CID 6442336) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one.

Molecular Properties

Compound Name(3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one
PubChem CID6442336
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@@H]1CCCCC[C@H](O)[C@@H](O)/C=C\C(=O)O1
InChIInChI=1S/C12H20O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-11,13-14H,2-6H2,1H3/b8-7-/t9-,10+,11+/m1/s1
InChIKeyPLHJPQNLCWFPFY-DCOWIPOFSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The IUPAC name of (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one (CID 6442336) is (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one.
What is the SMILES notation for (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The canonical SMILES for (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one is C[C@@H]1CCCCC[C@H](O)[C@@H](O)/C=C\C(=O)O1.
What is the InChIKey of (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The InChIKey is PLHJPQNLCWFPFY-DCOWIPOFSA-N. The full InChI is InChI=1S/C12H20O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-11,13-14H,2-6H2,1H3/b8-7-/t9-,10+,11+/m1/s1.
What are the key properties of (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
(3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one is sourced from PubChem (CID 6442336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).