(4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one

C23H31NO5 — CID 139246943

IUPAC(4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCC[C@H]1OC(=O)C[C@@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H31NO5/c1-2-3-4-5-6-10-13-20-19(15-21(25)29-20)22(26)24-18(16-28-23(24)27)14-17-11-8-7-9-12-17/h7-9,11-12,18-20H,2-6,10,13-16H2,1H3/t18-,19-,20+/m0/s1
InChIKeyCJQIXOTVPHAYCP-SLFFLAALSA-N
MW401.50 g/mol
LogP4.26
Rot. Bonds10

About (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 139246943) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID139246943
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name(4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCC[C@H]1OC(=O)C[C@@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H31NO5/c1-2-3-4-5-6-10-13-20-19(15-21(25)29-20)22(26)24-18(16-28-23(24)27)14-17-11-8-7-9-12-17/h7-9,11-12,18-20H,2-6,10,13-16H2,1H3/t18-,19-,20+/m0/s1
InChIKeyCJQIXOTVPHAYCP-SLFFLAALSA-N
XLogP4.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Hapalosin
CID 133055
Hapalosin G
CID 44265030
Hapalosin D
CID 44285881
2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
Ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
CID 3071507
(2S,5R,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 10073584
(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 11813472
(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-2,4,11-trimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285570
(2S,5S,6R,10R)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4-methyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285863
(2S,5S,6R,10R,11S)-5-benzyl-6-(methoxymethoxy)-4,10,11-trimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285868
(5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285882

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one (CID 139246943) is (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one is CCCCCCCC[C@H]1OC(=O)C[C@@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is CJQIXOTVPHAYCP-SLFFLAALSA-N. The full InChI is InChI=1S/C23H31NO5/c1-2-3-4-5-6-10-13-20-19(15-21(25)29-20)22(26)24-18(16-28-23(24)27)14-17-11-8-7-9-12-17/h7-9,11-12,18-20H,2-6,10,13-16H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 401.50 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R,3S)-2-octyl-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139246943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).