(3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one

C12H20O3 — CID 10398271

IUPAC(3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@@H]1CCCCCC[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C12H20O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-11,13H,2-7H2,1H3/b9-8+/t10-,11+/m1/s1
InChIKeyKANOICQRSIXTJU-OJLMFNQTSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds

About (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one

(3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one (PubChem CID 10398271) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one.

Molecular Properties

Compound Name(3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
PubChem CID10398271
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@@H]1CCCCCC[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C12H20O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-11,13H,2-7H2,1H3/b9-8+/t10-,11+/m1/s1
InChIKeyKANOICQRSIXTJU-OJLMFNQTSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(+-)-Massoia lactone
CID 39914
Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
5-hexylfuran-2(5H)-one
CID 102833
4-Hydroxy-2-decenal
CID 6439956
10-Hydroxy-2-decenoic acid
CID 5312738
(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
Appenolide B
CID 6436280
Oxacyclohexadecenone
CID 12410118
Mkn-003B
CID 11042072
Mkn-003C
CID 11746327
4-Hydroxy-2-undecenal
CID 93127

Frequently Asked Questions

What is the IUPAC name of (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The IUPAC name of (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one (CID 10398271) is (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one.
What is the SMILES notation for (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The canonical SMILES for (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one is C[C@@H]1CCCCCC[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
The InChIKey is KANOICQRSIXTJU-OJLMFNQTSA-N. The full InChI is InChI=1S/C12H20O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-11,13H,2-7H2,1H3/b9-8+/t10-,11+/m1/s1.
What are the key properties of (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one?
(3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one is sourced from PubChem (CID 10398271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).