(2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one

C22H36O5 — CID 44575700

IUPAC(2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one
SMILESC[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)[C@H]1O
InChIInChI=1S/C22H36O5/c1-16-15-18(21(24)26-16)13-11-9-7-5-3-4-6-8-10-12-14-19-20(23)17(2)27-22(19)25/h15-17,19-20,23H,3-14H2,1-2H3/t16-,17-,19-,20-/m0/s1
InChIKeyOUGUBSKRYFRNBT-ZULIPRJHSA-N
MW380.53 g/mol
LogP4.46
Rot. Bonds13

About (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one

(2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one (PubChem CID 44575700) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one
PubChem CID44575700
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one
SMILESC[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)[C@H]1O
InChIInChI=1S/C22H36O5/c1-16-15-18(21(24)26-16)13-11-9-7-5-3-4-6-8-10-12-14-19-20(23)17(2)27-22(19)25/h15-17,19-20,23H,3-14H2,1-2H3/t16-,17-,19-,20-/m0/s1
InChIKeyOUGUBSKRYFRNBT-ZULIPRJHSA-N
XLogP4.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one (CID 44575700) is (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one is C[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)[C@H]1O.
What is the InChIKey of (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one?
The InChIKey is OUGUBSKRYFRNBT-ZULIPRJHSA-N. The full InChI is InChI=1S/C22H36O5/c1-16-15-18(21(24)26-16)13-11-9-7-5-3-4-6-8-10-12-14-19-20(23)17(2)27-22(19)25/h15-17,19-20,23H,3-14H2,1-2H3/t16-,17-,19-,20-/m0/s1.
What are the key properties of (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one has a molecular weight of 380.53 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[12-[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]dodecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 44575700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).