(3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione

C18H28O5 — CID 5387795

IUPAC(3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione
SMILESCCCCC[C@@H]1OC(=O)/C(=C2/CC[C@@H](CCCC)O2)C(=O)[C@@H]1O
InChIInChI=1S/C18H28O5/c1-3-5-7-9-14-16(19)17(20)15(18(21)23-14)13-11-10-12(22-13)8-6-4-2/h12,14,16,19H,3-11H2,1-2H3/b15-13-/t12-,14+,16-/m1/s1
InChIKeyXUXPQZIAHQAQKO-IBXNSZIFSA-N
MW324.42 g/mol
LogP3.05
Rot. Bonds7

About (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione

(3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione (PubChem CID 5387795) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione.

Molecular Properties

Compound Name(3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione
PubChem CID5387795
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione
SMILESCCCCC[C@@H]1OC(=O)/C(=C2/CC[C@@H](CCCC)O2)C(=O)[C@@H]1O
InChIInChI=1S/C18H28O5/c1-3-5-7-9-14-16(19)17(20)15(18(21)23-14)13-11-10-12(22-13)8-6-4-2/h12,14,16,19H,3-11H2,1-2H3/b15-13-/t12-,14+,16-/m1/s1
InChIKeyXUXPQZIAHQAQKO-IBXNSZIFSA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione?
The IUPAC name of (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione (CID 5387795) is (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione.
What is the SMILES notation for (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione?
The canonical SMILES for (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione is CCCCC[C@@H]1OC(=O)/C(=C2/CC[C@@H](CCCC)O2)C(=O)[C@@H]1O.
What is the InChIKey of (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione?
The InChIKey is XUXPQZIAHQAQKO-IBXNSZIFSA-N. The full InChI is InChI=1S/C18H28O5/c1-3-5-7-9-14-16(19)17(20)15(18(21)23-14)13-11-10-12(22-13)8-6-4-2/h12,14,16,19H,3-11H2,1-2H3/b15-13-/t12-,14+,16-/m1/s1.
What are the key properties of (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione?
(3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione has a molecular weight of 324.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione is sourced from PubChem (CID 5387795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).