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

C29H43NO9 — CID 134972332

IUPACtert-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
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@]1(C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C29H43NO9/c1-11-22(35-17-19-12-14-21(33-9)15-13-19)23-29(24(31)34-10,39-28(7,8)37-23)16-20-18-36-27(5,6)30(20)25(32)38-26(2,3)4/h11-15,20,22-23H,1,16-18H2,2-10H3/t20-,22+,23-,29-/m0/s1
InChIKeyVHWVWNQVCSRZSP-XKKSJELASA-N
MW549.66 g/mol
LogP4.59
Rot. Bonds9

About 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

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 (PubChem CID 134972332) has the molecular formula C29H43NO9 and a molecular weight of 549.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134972332
Molecular FormulaC29H43NO9
Molecular Weight549.66 g/mol
Exact Mass549.29
IUPAC Nametert-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
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@]1(C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C29H43NO9/c1-11-22(35-17-19-12-14-21(33-9)15-13-19)23-29(24(31)34-10,39-28(7,8)37-23)16-20-18-36-27(5,6)30(20)25(32)38-26(2,3)4/h11-15,20,22-23H,1,16-18H2,2-10H3/t20-,22+,23-,29-/m0/s1
InChIKeyVHWVWNQVCSRZSP-XKKSJELASA-N
XLogP4.59
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@]1(C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is VHWVWNQVCSRZSP-XKKSJELASA-N. The full InChI is InChI=1S/C29H43NO9/c1-11-22(35-17-19-12-14-21(33-9)15-13-19)23-29(24(31)34-10,39-28(7,8)37-23)16-20-18-36-27(5,6)30(20)25(32)38-26(2,3)4/h11-15,20,22-23H,1,16-18H2,2-10H3/t20-,22+,23-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 549.66 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134972332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).