(2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H29NO6 — CID 71749947

IUPAC(2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]12CC3CC(N[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C18H29NO6/c1-16-3-9-4-17(2,6-16)8-18(5-9,7-16)19-14-12(22)10(20)11(21)13(25-14)15(23)24/h9-14,19-22H,3-8H2,1-2H3,(H,23,24)/t9?,10-,11-,12+,13-,14+,16-,17+,18?/m0/s1
InChIKeyHYFLKMZNQYTCMY-RIZAZWALSA-N
MW355.43 g/mol
LogP0.22
Rot. Bonds3

About (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71749947) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID71749947
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]12CC3CC(N[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C18H29NO6/c1-16-3-9-4-17(2,6-16)8-18(5-9,7-16)19-14-12(22)10(20)11(21)13(25-14)15(23)24/h9-14,19-22H,3-8H2,1-2H3,(H,23,24)/t9?,10-,11-,12+,13-,14+,16-,17+,18?/m0/s1
InChIKeyHYFLKMZNQYTCMY-RIZAZWALSA-N
XLogP0.22
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71749947) is (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@]12CC3CC(N[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HYFLKMZNQYTCMY-RIZAZWALSA-N. The full InChI is InChI=1S/C18H29NO6/c1-16-3-9-4-17(2,6-16)8-18(5-9,7-16)19-14-12(22)10(20)11(21)13(25-14)15(23)24/h9-14,19-22H,3-8H2,1-2H3,(H,23,24)/t9?,10-,11-,12+,13-,14+,16-,17+,18?/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 0.22, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71749947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).