tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C29H43NO10 — CID 11478599

IUPACtert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@@]1(C(=O)OC)[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO10/c1-11-21(36-16-18-12-14-19(34-9)15-13-18)23-29(24(32)35-10,40-28(7,8)38-23)22(31)20-17-37-27(5,6)30(20)25(33)39-26(2,3)4/h11-15,20-23,31H,1,16-17H2,2-10H3/t20-,21-,22-,23+,29+/m1/s1
InChIKeyCCLIADPJHVQABS-ZFLLLYJLSA-N
MW565.66 g/mol
LogP3.56
Rot. Bonds9

About tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11478599) has the molecular formula C29H43NO10 and a molecular weight of 565.66 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11478599
Molecular FormulaC29H43NO10
Molecular Weight565.66 g/mol
Exact Mass565.29
IUPAC Nametert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@@]1(C(=O)OC)[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO10/c1-11-21(36-16-18-12-14-19(34-9)15-13-18)23-29(24(32)35-10,40-28(7,8)38-23)22(31)20-17-37-27(5,6)30(20)25(33)39-26(2,3)4/h11-15,20-23,31H,1,16-17H2,2-10H3/t20-,21-,22-,23+,29+/m1/s1
InChIKeyCCLIADPJHVQABS-ZFLLLYJLSA-N
XLogP3.56
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

benzyl (4R,5S)-4-[(1R)-1-hydroxy-1-[(2R)-3-oxo-1,4-dioxaspiro[4.5]decan-2-yl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11442242
tert-butyl (4S)-4-[[(4R,5S)-4-[(1R)-1-hydroxyprop-2-enyl]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11489688
methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71612816
tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate
CID 71661672
tert-butyl (4S)-4-[[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134972332
tert-butyl (4S)-4-[[(4S,5S)-4-formyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134972333
tert-butyl (4R)-4-[(1S,2R,3R)-4-ethoxy-2,3-dihydroxy-4-oxo-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001484
tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001485
(4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
CID 10940666
tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21581857
2-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 54166031
(4S,5R)-3-tert-butoxycarbonyl-2,2-dimethyl-4-[alpha-methyl-(4-methoxy)benzyloxycarbonyl]-5-oxazolidinecarboxylic acid
CID 57298287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11478599) is tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@@]1(C(=O)OC)[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CCLIADPJHVQABS-ZFLLLYJLSA-N. The full InChI is InChI=1S/C29H43NO10/c1-11-21(36-16-18-12-14-19(34-9)15-13-18)23-29(24(32)35-10,40-28(7,8)38-23)22(31)20-17-37-27(5,6)30(20)25(33)39-26(2,3)4/h11-15,20-23,31H,1,16-17H2,2-10H3/t20-,21-,22-,23+,29+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 565.66 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11478599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).