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

C30H45NO8 — CID 11489688

IUPACtert-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
SMILESC=C[C@@H](O)[C@@]1(C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)OC(C)(C)O[C@H]1[C@@H](C=C)OCc1ccc(OC)cc1
InChIInChI=1S/C30H45NO8/c1-11-23(35-18-20-13-15-22(34-10)16-14-20)25-30(24(32)12-2,39-29(8,9)37-25)17-21-19-36-28(6,7)31(21)26(33)38-27(3,4)5/h11-16,21,23-25,32H,1-2,17-19H2,3-10H3/t21-,23+,24+,25-,30+/m0/s1
InChIKeyMRRABHUISNUWEQ-VJVSKNLGSA-N
MW547.69 g/mol
LogP4.97
Rot. Bonds10

About 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

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 (PubChem CID 11489688) has the molecular formula C30H45NO8 and a molecular weight of 547.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11489688
Molecular FormulaC30H45NO8
Molecular Weight547.69 g/mol
Exact Mass547.31
IUPAC Nametert-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
SMILESC=C[C@@H](O)[C@@]1(C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)OC(C)(C)O[C@H]1[C@@H](C=C)OCc1ccc(OC)cc1
InChIInChI=1S/C30H45NO8/c1-11-23(35-18-20-13-15-22(34-10)16-14-20)25-30(24(32)12-2,39-29(8,9)37-25)17-21-19-36-28(6,7)31(21)26(33)38-27(3,4)5/h11-16,21,23-25,32H,1-2,17-19H2,3-10H3/t21-,23+,24+,25-,30+/m0/s1
InChIKeyMRRABHUISNUWEQ-VJVSKNLGSA-N
XLogP4.97
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H](O)[C@@]1(C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)OC(C)(C)O[C@H]1[C@@H](C=C)OCc1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is MRRABHUISNUWEQ-VJVSKNLGSA-N. The full InChI is InChI=1S/C30H45NO8/c1-11-23(35-18-20-13-15-22(34-10)16-14-20)25-30(24(32)12-2,39-29(8,9)37-25)17-21-19-36-28(6,7)31(21)26(33)38-27(3,4)5/h11-16,21,23-25,32H,1-2,17-19H2,3-10H3/t21-,23+,24+,25-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 547.69 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11489688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).