(4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione

C12H18O4 — CID 58773503

IUPAC(4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC[C@H]1C(=O)CC2([C@H](C)O)C(=O)O[C@@]12C
InChIInChI=1S/C12H18O4/c1-4-5-8-9(14)6-12(7(2)13)10(15)16-11(8,12)3/h7-8,13H,4-6H2,1-3H3/t7-,8-,11-,12?/m0/s1
InChIKeyCPYDWAHBDJHRDH-MDJOXXCMSA-N
MW226.27 g/mol
LogP1.06
Rot. Bonds3

About (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione

(4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 58773503) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
PubChem CID58773503
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC[C@H]1C(=O)CC2([C@H](C)O)C(=O)O[C@@]12C
InChIInChI=1S/C12H18O4/c1-4-5-8-9(14)6-12(7(2)13)10(15)16-11(8,12)3/h7-8,13H,4-6H2,1-3H3/t7-,8-,11-,12?/m0/s1
InChIKeyCPYDWAHBDJHRDH-MDJOXXCMSA-N
XLogP1.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 58249784
(1S,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;methyl (2R,3S,4R)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate;methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 158915599
1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one
CID 123465915
(4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one
CID 158425989
(1R)-1-[(2S,3S)-2-methyl-3-propyloxiran-2-yl]ethanol
CID 131106246
4-methyl-4-(3-methylbutyl)-3-propylpiperidine-2,6-dione
CID 79318435
4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 72771140
(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 156566401
4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione
CID 142762030
(3S)-3-[(1S)-1-hydroxyethyl]-3-propyloxolan-2-one
CID 101174339
3,3-diethyl-2-(trimethylsilylmethyl)cyclobutan-1-one
CID 102040523
(3R,5S)-5-[(1S)-1-hydroxyethyl]-3-propyloxolan-2-one
CID 124879599

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione (CID 58773503) is (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione is CCC[C@H]1C(=O)CC2([C@H](C)O)C(=O)O[C@@]12C.
What is the InChIKey of (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is CPYDWAHBDJHRDH-MDJOXXCMSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-8-9(14)6-12(7(2)13)10(15)16-11(8,12)3/h7-8,13H,4-6H2,1-3H3/t7-,8-,11-,12?/m0/s1.
What are the key properties of (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione?
(4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 226.27 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-[(1S)-1-hydroxyethyl]-5-methyl-4-propyl-6-oxabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 58773503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).