(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one

C29H45NO5 — CID 10863867

IUPAC(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O)[C@@H]1COC(=O)N1Cc1ccccc1
InChIInChI=1S/C29H45NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-25-27(35-29(2,3)34-25)26(31)24-22-33-28(32)30(24)21-23-18-15-14-16-19-23/h14-20,24-27,31H,4-13,21-22H2,1-3H3/b20-17-/t24-,25+,26-,27+/m0/s1
InChIKeyRFCTUNFGKPYCJB-AFVSTOADSA-N
MW487.68 g/mol
LogP6.37
Rot. Bonds15

About (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one

(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one (PubChem CID 10863867) has the molecular formula C29H45NO5 and a molecular weight of 487.68 g/mol. Its IUPAC name is (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one
PubChem CID10863867
Molecular FormulaC29H45NO5
Molecular Weight487.68 g/mol
Exact Mass487.33
IUPAC Name(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O)[C@@H]1COC(=O)N1Cc1ccccc1
InChIInChI=1S/C29H45NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-25-27(35-29(2,3)34-25)26(31)24-22-33-28(32)30(24)21-23-18-15-14-16-19-23/h14-20,24-27,31H,4-13,21-22H2,1-3H3/b20-17-/t24-,25+,26-,27+/m0/s1
InChIKeyRFCTUNFGKPYCJB-AFVSTOADSA-N
XLogP6.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 56954451
(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one
CID 57392092
(2R)-2-[(4S)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]propanal
CID 90414373
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25138429
(4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
CID 15949468
benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 122202441
[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate
CID 11733651
3-[[2-[(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)methyl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138601243
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71574061
(4S)-4-benzyl-3-hexadecyl-1,3-oxazolidin-2-one
CID 150010367
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one
CID 56653265

Frequently Asked Questions

What is the IUPAC name of (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one (CID 10863867) is (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one is CCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@@H](O)[C@@H]1COC(=O)N1Cc1ccccc1.
What is the InChIKey of (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one?
The InChIKey is RFCTUNFGKPYCJB-AFVSTOADSA-N. The full InChI is InChI=1S/C29H45NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-25-27(35-29(2,3)34-25)26(31)24-22-33-28(32)30(24)21-23-18-15-14-16-19-23/h14-20,24-27,31H,4-13,21-22H2,1-3H3/b20-17-/t24-,25+,26-,27+/m0/s1.
What are the key properties of (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one?
(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one has a molecular weight of 487.68 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10863867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).