(4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one

C29H37NO6 — CID 134969799

IUPAC(4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(CO[C@@H](C)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C29H37NO6/c1-19(22(4)35-17-24-11-13-26(34-5)14-12-24)15-20(2)27(31)21(3)28(32)30-25(18-36-29(30)33)16-23-9-7-6-8-10-23/h6-15,19,21-22,25,27,31H,16-18H2,1-5H3/b20-15+/t19-,21+,22-,25+,27-/m0/s1
InChIKeyVCZINLGASBKQCC-LXTJBJIHSA-N
MW495.62 g/mol
LogP4.77
Rot. Bonds11

About (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 134969799) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID134969799
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name(4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(CO[C@@H](C)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C29H37NO6/c1-19(22(4)35-17-24-11-13-26(34-5)14-12-24)15-20(2)27(31)21(3)28(32)30-25(18-36-29(30)33)16-23-9-7-6-8-10-23/h6-15,19,21-22,25,27,31H,16-18H2,1-5H3/b20-15+/t19-,21+,22-,25+,27-/m0/s1
InChIKeyVCZINLGASBKQCC-LXTJBJIHSA-N
XLogP4.77
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxybenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
CID 16728325
Sanjoinine G1
CID 10460277
(4R,5R)-5-[(S)-Hydroxy-(4-methoxy-phenyl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397982
tert-butyl (2S,4R)-4-hydroxy-2-[[(E)-10-(4-phenoxyphenyl)dec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145963960
tert-butyl (2S,4R)-4-hydroxy-2-[[(E)-8-(4-phenoxyphenyl)oct-7-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145969615
tert-butyl (2S,4R)-4-hydroxy-2-[[(E)-11-(4-phenoxyphenyl)undec-10-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145975929
(4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 139039335
Discarin G
CID 134692472
(2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide
CID 162917913
(2R)-N-[(3S,4R,7S,11R)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-phenylpropanamide
CID 162975147
(2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide
CID 163103740
5-[[4-(Hydroxymethyl)phenoxy]methyl]-3-(1-methylethyl)-2-oxazolidinone
CID 13783411

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one (CID 134969799) is (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one is COc1ccc(CO[C@@H](C)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is VCZINLGASBKQCC-LXTJBJIHSA-N. The full InChI is InChI=1S/C29H37NO6/c1-19(22(4)35-17-24-11-13-26(34-5)14-12-24)15-20(2)27(31)21(3)28(32)30-25(18-36-29(30)33)16-23-9-7-6-8-10-23/h6-15,19,21-22,25,27,31H,16-18H2,1-5H3/b20-15+/t19-,21+,22-,25+,27-/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 495.62 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(E,2R,3R,6S,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134969799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).