cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate

C22H33NO7 — CID 157093627

IUPACcyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate
SMILESC#CC.C1CCC1.COCc1ccc(NC(=O)OC2OC(C)C(O)C(O)C2O)cc1
InChIInChI=1S/C15H21NO7.C4H8.C3H4/c1-8-11(17)12(18)13(19)14(22-8)23-15(20)16-10-5-3-9(4-6-10)7-21-2;1-2-4-3-1;1-3-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20);1-4H2;1H,2H3
InChIKeyAEYIHYKKBRQXJJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.41
Rot. Bonds4

About cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate

cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate (PubChem CID 157093627) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate.

Molecular Properties

Compound Namecyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate
PubChem CID157093627
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Namecyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate
SMILESC#CC.C1CCC1.COCc1ccc(NC(=O)OC2OC(C)C(O)C(O)C2O)cc1
InChIInChI=1S/C15H21NO7.C4H8.C3H4/c1-8-11(17)12(18)13(19)14(22-8)23-15(20)16-10-5-3-9(4-6-10)7-21-2;1-2-4-3-1;1-3-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20);1-4H2;1H,2H3
InChIKeyAEYIHYKKBRQXJJ-UHFFFAOYSA-N
XLogP2.41
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate?
The IUPAC name of cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate (CID 157093627) is cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate.
What is the SMILES notation for cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate?
The canonical SMILES for cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate is C#CC.C1CCC1.COCc1ccc(NC(=O)OC2OC(C)C(O)C(O)C2O)cc1.
What is the InChIKey of cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate?
The InChIKey is AEYIHYKKBRQXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7.C4H8.C3H4/c1-8-11(17)12(18)13(19)14(22-8)23-15(20)16-10-5-3-9(4-6-10)7-21-2;1-2-4-3-1;1-3-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20);1-4H2;1H,2H3.
What are the key properties of cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate?
cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;prop-1-yne;(3,4,5-trihydroxy-6-methyloxan-2-yl) N-[4-(methoxymethyl)phenyl]carbamate is sourced from PubChem (CID 157093627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).