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

C19H32N2O7 — CID 20657754

IUPAC2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide
SMILESC/C=C/C1OC(C)(C)OC(C(OC)C(=O)NC2CCC(O)CN(C)C2=O)C1O
InChIInChI=1S/C19H32N2O7/c1-6-7-13-14(23)15(28-19(2,3)27-13)16(26-5)17(24)20-12-9-8-11(22)10-21(4)18(12)25/h6-7,11-16,22-23H,8-10H2,1-5H3,(H,20,24)/b7-6+
InChIKeyROIHSGUEARYPAW-VOTSOKGWSA-N
MW400.47 g/mol
LogP-0.44
Rot. Bonds5

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

2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide (PubChem CID 20657754) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide.

Molecular Properties

Compound Name2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide
PubChem CID20657754
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Name2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide
SMILESC/C=C/C1OC(C)(C)OC(C(OC)C(=O)NC2CCC(O)CN(C)C2=O)C1O
InChIInChI=1S/C19H32N2O7/c1-6-7-13-14(23)15(28-19(2,3)27-13)16(26-5)17(24)20-12-9-8-11(22)10-21(4)18(12)25/h6-7,11-16,22-23H,8-10H2,1-5H3,(H,20,24)/b7-6+
InChIKeyROIHSGUEARYPAW-VOTSOKGWSA-N
XLogP-0.44
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
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]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide?
The IUPAC name of 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide (CID 20657754) is 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide.
What is the SMILES notation for 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide?
The canonical SMILES for 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide is C/C=C/C1OC(C)(C)OC(C(OC)C(=O)NC2CCC(O)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]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide?
The InChIKey is ROIHSGUEARYPAW-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-6-7-13-14(23)15(28-19(2,3)27-13)16(26-5)17(24)20-12-9-8-11(22)10-21(4)18(12)25/h6-7,11-16,22-23H,8-10H2,1-5H3,(H,20,24)/b7-6+.
What are the key properties of 2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide?
2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide has a molecular weight of 400.47 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 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]-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxyacetamide is sourced from PubChem (CID 20657754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).