2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide

C20H34N2O7 — CID 20657753

IUPAC2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide
SMILESC/C=C/C1OC(C)(C)OC(C(OC)C(=O)NC2CCC(OC)CN(C)C2=O)C1O
InChIInChI=1S/C20H34N2O7/c1-7-8-14-15(23)16(29-20(2,3)28-14)17(27-6)18(24)21-13-10-9-12(26-5)11-22(4)19(13)25/h7-8,12-17,23H,9-11H2,1-6H3,(H,21,24)/b8-7+
InChIKeySVDYCUSBUMXIAT-BQYQJAHWSA-N
MW414.50 g/mol
LogP0.21
Rot. Bonds6

About 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide

2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide (PubChem CID 20657753) has the molecular formula C20H34N2O7 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide
PubChem CID20657753
Molecular FormulaC20H34N2O7
Molecular Weight414.50 g/mol
Exact Mass414.24
IUPAC Name2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide
SMILESC/C=C/C1OC(C)(C)OC(C(OC)C(=O)NC2CCC(OC)CN(C)C2=O)C1O
InChIInChI=1S/C20H34N2O7/c1-7-8-14-15(23)16(29-20(2,3)28-14)17(27-6)18(24)21-13-10-9-12(26-5)11-22(4)19(13)25/h7-8,12-17,23H,9-11H2,1-6H3,(H,21,24)/b8-7+
InChIKeySVDYCUSBUMXIAT-BQYQJAHWSA-N
XLogP0.21
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide?
The IUPAC name of 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide (CID 20657753) is 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide.
What is the SMILES notation for 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide?
The canonical SMILES for 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide is C/C=C/C1OC(C)(C)OC(C(OC)C(=O)NC2CCC(OC)CN(C)C2=O)C1O.
What is the InChIKey of 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide?
The InChIKey is SVDYCUSBUMXIAT-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H34N2O7/c1-7-8-14-15(23)16(29-20(2,3)28-14)17(27-6)18(24)21-13-10-9-12(26-5)11-22(4)19(13)25/h7-8,12-17,23H,9-11H2,1-6H3,(H,21,24)/b8-7+.
What are the key properties of 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide?
2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide has a molecular weight of 414.50 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxy-N-(6-methoxy-1-methyl-2-oxoazepan-3-yl)acetamide is sourced from PubChem (CID 20657753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).