(2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione

C23H31NO5 — CID 11350151

IUPAC(2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione
SMILESC=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C23H31NO5/c1-5-15(2)11-12-20(25)16(3)21(26)17(4)22(27)24-19(14-29-23(24)28)13-18-9-7-6-8-10-18/h5-10,15-17,19-20,25H,1,11-14H2,2-4H3/t15-,16+,17-,19-,20-/m1/s1
InChIKeyQFDSGHVMARWZOO-JEIKXUOUSA-N
MW401.50 g/mol
LogP3.38
Rot. Bonds10

About (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione

(2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione (PubChem CID 11350151) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione.

Molecular Properties

Compound Name(2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione
PubChem CID11350151
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name(2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione
SMILESC=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C23H31NO5/c1-5-15(2)11-12-20(25)16(3)21(26)17(4)22(27)24-19(14-29-23(24)28)13-18-9-7-6-8-10-18/h5-10,15-17,19-20,25H,1,11-14H2,2-4H3/t15-,16+,17-,19-,20-/m1/s1
InChIKeyQFDSGHVMARWZOO-JEIKXUOUSA-N
XLogP3.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione?
The IUPAC name of (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione (CID 11350151) is (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione.
What is the SMILES notation for (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione?
The canonical SMILES for (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione is C=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione?
The InChIKey is QFDSGHVMARWZOO-JEIKXUOUSA-N. The full InChI is InChI=1S/C23H31NO5/c1-5-15(2)11-12-20(25)16(3)21(26)17(4)22(27)24-19(14-29-23(24)28)13-18-9-7-6-8-10-18/h5-10,15-17,19-20,25H,1,11-14H2,2-4H3/t15-,16+,17-,19-,20-/m1/s1.
What are the key properties of (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione?
(2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione has a molecular weight of 401.50 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione is sourced from PubChem (CID 11350151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).