(2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione

C12H18O4 — CID 162994376

IUPAC(2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione
SMILESCCC[C@H]1OC(=O)CCC/C=C/C(=O)[C@H]1O
InChIInChI=1S/C12H18O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,10,12,15H,2-3,5-6,8H2,1H3/b7-4+/t10-,12-/m1/s1
InChIKeyLGMKFKSSLVELLO-UHLPNAGUSA-N
MW226.27 g/mol
LogP1.37
Rot. Bonds2

About (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione

(2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione (PubChem CID 162994376) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione.

Molecular Properties

Compound Name(2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione
PubChem CID162994376
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione
SMILESCCC[C@H]1OC(=O)CCC/C=C/C(=O)[C@H]1O
InChIInChI=1S/C12H18O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,10,12,15H,2-3,5-6,8H2,1H3/b7-4+/t10-,12-/m1/s1
InChIKeyLGMKFKSSLVELLO-UHLPNAGUSA-N
XLogP1.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione with MolForge

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Related Compounds

(3R,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione
CID 134832988
(2R,3S,4S,5E)-3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 10751829
(2S,3R,4S,5E)-3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 146682788
(2R,4S,5E)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 177423055
(2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163023111
(2R,4R,5E)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 643678
2,3-dipropyl-1,4-dioxacyclotetradecane-5,14-dione
CID 139948458
(3aR,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 177412145
(10Z)-16-propyl-1-oxacyclohexadec-10-en-2-one
CID 165161767
(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11363081
13-propyl-oxacyclotridecan-2-one
CID 54410072
(1R,2S,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
CID 11452880

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione?
The IUPAC name of (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione (CID 162994376) is (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione.
What is the SMILES notation for (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione?
The canonical SMILES for (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione is CCC[C@H]1OC(=O)CCC/C=C/C(=O)[C@H]1O.
What is the InChIKey of (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione?
The InChIKey is LGMKFKSSLVELLO-UHLPNAGUSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,10,12,15H,2-3,5-6,8H2,1H3/b7-4+/t10-,12-/m1/s1.
What are the key properties of (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione?
(2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione has a molecular weight of 226.27 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5E)-3-hydroxy-2-propyl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione is sourced from PubChem (CID 162994376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).