[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate

C38H54N2O8Si — CID 11767655

IUPAC[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate
SMILESCC(=O)ON(C[C@H](C(=O)N1C(=O)c2ccccc2O[C@]12C[C@H](C)CC[C@H]2C(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C38H54N2O8Si/c1-25(2)32-21-20-26(3)22-38(32)40(34(42)30-18-14-15-19-33(30)46-38)35(43)31(27(4)48-49(9,10)37(6,7)8)23-39(47-28(5)41)36(44)45-24-29-16-12-11-13-17-29/h11-19,25-27,31-32H,20-24H2,1-10H3/t26-,27-,31+,32+,38+/m1/s1
InChIKeyTVMBNSGRUSAOJY-FPESZNISSA-N
MW694.94 g/mol
LogP7.98
Rot. Bonds9

About [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate

[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate (PubChem CID 11767655) has the molecular formula C38H54N2O8Si and a molecular weight of 694.94 g/mol. Its IUPAC name is [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate.

Molecular Properties

Compound Name[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate
PubChem CID11767655
Molecular FormulaC38H54N2O8Si
Molecular Weight694.94 g/mol
Exact Mass694.36
IUPAC Name[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate
SMILESCC(=O)ON(C[C@H](C(=O)N1C(=O)c2ccccc2O[C@]12C[C@H](C)CC[C@H]2C(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C38H54N2O8Si/c1-25(2)32-21-20-26(3)22-38(32)40(34(42)30-18-14-15-19-33(30)46-38)35(43)31(27(4)48-49(9,10)37(6,7)8)23-39(47-28(5)41)36(44)45-24-29-16-12-11-13-17-29/h11-19,25-27,31-32H,20-24H2,1-10H3/t26-,27-,31+,32+,38+/m1/s1
InChIKeyTVMBNSGRUSAOJY-FPESZNISSA-N
XLogP7.98
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate?
The IUPAC name of [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate (CID 11767655) is [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate.
What is the SMILES notation for [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate?
The canonical SMILES for [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate is CC(=O)ON(C[C@H](C(=O)N1C(=O)c2ccccc2O[C@]12C[C@H](C)CC[C@H]2C(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate?
The InChIKey is TVMBNSGRUSAOJY-FPESZNISSA-N. The full InChI is InChI=1S/C38H54N2O8Si/c1-25(2)32-21-20-26(3)22-38(32)40(34(42)30-18-14-15-19-33(30)46-38)35(43)31(27(4)48-49(9,10)37(6,7)8)23-39(47-28(5)41)36(44)45-24-29-16-12-11-13-17-29/h11-19,25-27,31-32H,20-24H2,1-10H3/t26-,27-,31+,32+,38+/m1/s1.
What are the key properties of [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate?
[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate has a molecular weight of 694.94 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate is sourced from PubChem (CID 11767655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).