cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate

C22H28NO8- — CID 160928047

IUPACcyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
SMILESNC1CCCCC1.O=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O
InChIInChI=1S/C16H16O8.C6H13N/c17-9-5-7-3-1-2-4-8(7)6-10(9)23-16-13(20)11(18)12(19)14(24-16)15(21)22;7-6-4-2-1-3-5-6/h1-6,11-14,16-20H,(H,21,22);6H,1-5,7H2/p-1
InChIKeySSXAYARBJIEEJN-UHFFFAOYSA-M
MW434.47 g/mol
LogP-0.24
Rot. Bonds3

About cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate

cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate (PubChem CID 160928047) has the molecular formula C22H28NO8- and a molecular weight of 434.47 g/mol. Its IUPAC name is cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namecyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
PubChem CID160928047
Molecular FormulaC22H28NO8-
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Namecyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
SMILESNC1CCCCC1.O=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O
InChIInChI=1S/C16H16O8.C6H13N/c17-9-5-7-3-1-2-4-8(7)6-10(9)23-16-13(20)11(18)12(19)14(24-16)15(21)22;7-6-4-2-1-3-5-6/h1-6,11-14,16-20H,(H,21,22);6H,1-5,7H2/p-1
InChIKeySSXAYARBJIEEJN-UHFFFAOYSA-M
XLogP-0.24
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742773
sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742774
sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate
CID 53398703
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(2S,3R,4S,5R)-2-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 11173848
sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 169438093
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxynaphthalen-2-yl)oxyoxane-2,4,5-triol
CID 67748326
(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium
CID 42609655
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium
CID 24801968

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The IUPAC name of cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate (CID 160928047) is cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate.
What is the SMILES notation for cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The canonical SMILES for cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate is NC1CCCCC1.O=C([O-])C1OC(Oc2cc3ccccc3cc2O)C(O)C(O)C1O.
What is the InChIKey of cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
The InChIKey is SSXAYARBJIEEJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O8.C6H13N/c17-9-5-7-3-1-2-4-8(7)6-10(9)23-16-13(20)11(18)12(19)14(24-16)15(21)22;7-6-4-2-1-3-5-6/h1-6,11-14,16-20H,(H,21,22);6H,1-5,7H2/p-1.
What are the key properties of cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate?
cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of -0.24, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate is sourced from PubChem (CID 160928047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).