(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide

C12H23NO7 — CID 70257552

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide
SMILESCC1CC(C(C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H23NO7/c1-5-3-8(20-5)6(2)13-12(19)11(18)10(17)9(16)7(15)4-14/h5-11,14-18H,3-4H2,1-2H3,(H,13,19)/t5?,6?,7-,8?,9-,10+,11-/m1/s1
InChIKeyKSXROCMYHZCDHD-CKHOTQOBSA-N
MW293.32 g/mol
LogP-2.90
Rot. Bonds7

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide (PubChem CID 70257552) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide
PubChem CID70257552
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide
SMILESCC1CC(C(C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H23NO7/c1-5-3-8(20-5)6(2)13-12(19)11(18)10(17)9(16)7(15)4-14/h5-11,14-18H,3-4H2,1-2H3,(H,13,19)/t5?,6?,7-,8?,9-,10+,11-/m1/s1
InChIKeyKSXROCMYHZCDHD-CKHOTQOBSA-N
XLogP-2.90
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.32
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide (CID 70257552) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide is CC1CC(C(C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide?
The InChIKey is KSXROCMYHZCDHD-CKHOTQOBSA-N. The full InChI is InChI=1S/C12H23NO7/c1-5-3-8(20-5)6(2)13-12(19)11(18)10(17)9(16)7(15)4-14/h5-11,14-18H,3-4H2,1-2H3,(H,13,19)/t5?,6?,7-,8?,9-,10+,11-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide has a molecular weight of 293.32 g/mol, XLogP of -2.90, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[1-(4-methyloxetan-2-yl)ethyl]hexanamide is sourced from PubChem (CID 70257552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).