trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide

C18H21NO5 — CID 151101293

IUPACtrans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1cccc2ccccc12)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C18H21NO5/c20-14-8-18(24,9-15(21)16(14)22)17(23)19-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-16,20-22,24H,8-10H2,(H,19,23)/t14-,15-,16?,18?/m1/s1
InChIKeyMOEHOJWBAFQIGR-RSIVFMTNSA-N
MW331.37 g/mol
LogP0.06
Rot. Bonds3

About trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide

trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 151101293) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
PubChem CID151101293
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nametrans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1cccc2ccccc12)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C18H21NO5/c20-14-8-18(24,9-15(21)16(14)22)17(23)19-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-16,20-22,24H,8-10H2,(H,19,23)/t14-,15-,16?,18?/m1/s1
InChIKeyMOEHOJWBAFQIGR-RSIVFMTNSA-N
XLogP0.06
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide (CID 151101293) is trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide is O=C(NCc1cccc2ccccc12)C1(O)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is MOEHOJWBAFQIGR-RSIVFMTNSA-N. The full InChI is InChI=1S/C18H21NO5/c20-14-8-18(24,9-15(21)16(14)22)17(23)19-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-16,20-22,24H,8-10H2,(H,19,23)/t14-,15-,16?,18?/m1/s1.
What are the key properties of trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide?
trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 0.06, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-1,3,4,5-tetrahydroxy-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 151101293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).