[(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate

C27H34N2O9 — CID 175133074

IUPAC[(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate
SMILESC#C[C@@]1(OC(C)=O)[C@@H](COC(C)(C)Cc2ccc(N3CCCNC3=O)cc2)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H34N2O9/c1-7-27(38-19(4)32)22(37-24(36-18(3)31)23(27)35-17(2)30)16-34-26(5,6)15-20-9-11-21(12-10-20)29-14-8-13-28-25(29)33/h1,9-12,22-24H,8,13-16H2,2-6H3,(H,28,33)/t22-,23+,24?,27-/m1/s1
InChIKeyBKYMLZLZXBOBSV-SCTDMFTHSA-N
MW530.57 g/mol
LogP2.10
Rot. Bonds9

About [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate

[(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 175133074) has the molecular formula C27H34N2O9 and a molecular weight of 530.57 g/mol. Its IUPAC name is [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate
PubChem CID175133074
Molecular FormulaC27H34N2O9
Molecular Weight530.57 g/mol
Exact Mass530.23
IUPAC Name[(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate
SMILESC#C[C@@]1(OC(C)=O)[C@@H](COC(C)(C)Cc2ccc(N3CCCNC3=O)cc2)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H34N2O9/c1-7-27(38-19(4)32)22(37-24(36-18(3)31)23(27)35-17(2)30)16-34-26(5,6)15-20-9-11-21(12-10-20)29-14-8-13-28-25(29)33/h1,9-12,22-24H,8,13-16H2,2-6H3,(H,28,33)/t22-,23+,24?,27-/m1/s1
InChIKeyBKYMLZLZXBOBSV-SCTDMFTHSA-N
XLogP2.10
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate (CID 175133074) is [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate is C#C[C@@]1(OC(C)=O)[C@@H](COC(C)(C)Cc2ccc(N3CCCNC3=O)cc2)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate?
The InChIKey is BKYMLZLZXBOBSV-SCTDMFTHSA-N. The full InChI is InChI=1S/C27H34N2O9/c1-7-27(38-19(4)32)22(37-24(36-18(3)31)23(27)35-17(2)30)16-34-26(5,6)15-20-9-11-21(12-10-20)29-14-8-13-28-25(29)33/h1,9-12,22-24H,8,13-16H2,2-6H3,(H,28,33)/t22-,23+,24?,27-/m1/s1.
What are the key properties of [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate?
[(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 530.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 175133074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).