(4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one

C12H22O4 — CID 163072772

IUPAC(4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one
SMILESC[C@H]1CCCCCC[C@H](O)[C@H](O)CC(=O)O1
InChIInChI=1S/C12H22O4/c1-9-6-4-2-3-5-7-10(13)11(14)8-12(15)16-9/h9-11,13-14H,2-8H2,1H3/t9-,10-,11+/m0/s1
InChIKeyCTRDXWHAKGQMPY-GARJFASQSA-N
MW230.30 g/mol
LogP1.38
Rot. Bonds

About (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one

(4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one (PubChem CID 163072772) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one.

Molecular Properties

Compound Name(4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one
PubChem CID163072772
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one
SMILESC[C@H]1CCCCCC[C@H](O)[C@H](O)CC(=O)O1
InChIInChI=1S/C12H22O4/c1-9-6-4-2-3-5-7-10(13)11(14)8-12(15)16-9/h9-11,13-14H,2-8H2,1H3/t9-,10-,11+/m0/s1
InChIKeyCTRDXWHAKGQMPY-GARJFASQSA-N
XLogP1.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one?
The IUPAC name of (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one (CID 163072772) is (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one.
What is the SMILES notation for (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one?
The canonical SMILES for (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one is C[C@H]1CCCCCC[C@H](O)[C@H](O)CC(=O)O1.
What is the InChIKey of (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one?
The InChIKey is CTRDXWHAKGQMPY-GARJFASQSA-N. The full InChI is InChI=1S/C12H22O4/c1-9-6-4-2-3-5-7-10(13)11(14)8-12(15)16-9/h9-11,13-14H,2-8H2,1H3/t9-,10-,11+/m0/s1.
What are the key properties of (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one?
(4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one has a molecular weight of 230.30 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,12S)-4,5-dihydroxy-12-methyl-oxacyclododecan-2-one is sourced from PubChem (CID 163072772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).