N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide

C14H21NO7 — CID 10946991

IUPACN,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide
SMILESCC(=O)N([C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H21NO7/c1-6(16)15(7-2-4-9(17)13(21)11(7)19)8-3-5-10(18)14(22)12(8)20/h2-5,7-14,17-22H,1H3/t7-,8-,9+,10+,11+,12+,13+,14+/m0/s1
InChIKeyDVBMFKSDNJTEEI-XKYMMBCBSA-N
MW315.32 g/mol
LogP-3.12
Rot. Bonds2

About N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide

N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide (PubChem CID 10946991) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide
PubChem CID10946991
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC NameN,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide
SMILESCC(=O)N([C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H21NO7/c1-6(16)15(7-2-4-9(17)13(21)11(7)19)8-3-5-10(18)14(22)12(8)20/h2-5,7-14,17-22H,1H3/t7-,8-,9+,10+,11+,12+,13+,14+/m0/s1
InChIKeyDVBMFKSDNJTEEI-XKYMMBCBSA-N
XLogP-3.12
TPSA141.69 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.32
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
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 N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide?
The IUPAC name of N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide (CID 10946991) is N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide is CC(=O)N([C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide?
The InChIKey is DVBMFKSDNJTEEI-XKYMMBCBSA-N. The full InChI is InChI=1S/C14H21NO7/c1-6(16)15(7-2-4-9(17)13(21)11(7)19)8-3-5-10(18)14(22)12(8)20/h2-5,7-14,17-22H,1H3/t7-,8-,9+,10+,11+,12+,13+,14+/m0/s1.
What are the key properties of N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide?
N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide has a molecular weight of 315.32 g/mol, XLogP of -3.12, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 10946991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).