(3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H25NO9 — CID 169437891

IUPAC(3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1cccc(C)c1OCC(C)NC(=O)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O
InChIInChI=1S/C18H25NO9/c1-8-5-4-6-9(2)14(8)26-7-10(3)19-18(25)28-17-13(22)11(20)12(21)15(27-17)16(23)24/h4-6,10-13,15,17,20-22H,7H2,1-3H3,(H,19,25)(H,23,24)/t10?,11?,12-,13?,15?,17+/m1/s1
InChIKeyRTYVKCPMNFIVIG-LNWDCYETSA-N
MW399.40 g/mol
LogP-0.31
Rot. Bonds6

About (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169437891) has the molecular formula C18H25NO9 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID169437891
Molecular FormulaC18H25NO9
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1cccc(C)c1OCC(C)NC(=O)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O
InChIInChI=1S/C18H25NO9/c1-8-5-4-6-9(2)14(8)26-7-10(3)19-18(25)28-17-13(22)11(20)12(21)15(27-17)16(23)24/h4-6,10-13,15,17,20-22H,7H2,1-3H3,(H,19,25)(H,23,24)/t10?,11?,12-,13?,15?,17+/m1/s1
InChIKeyRTYVKCPMNFIVIG-LNWDCYETSA-N
XLogP-0.31
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 71750727
2-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975441
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 164614215
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
1-(2-chloro-6-methylphenoxy)propan-2-ylcarbamic acid
CID 54136497
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
1-benzyl-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3391401
2-(diaminomethylideneamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 57406196
2-(cyclopropylmethylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide;hydrochloride
CID 119745985
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169437891) is (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1cccc(C)c1OCC(C)NC(=O)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O.
What is the InChIKey of (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RTYVKCPMNFIVIG-LNWDCYETSA-N. The full InChI is InChI=1S/C18H25NO9/c1-8-5-4-6-9(2)14(8)26-7-10(3)19-18(25)28-17-13(22)11(20)12(21)15(27-17)16(23)24/h4-6,10-13,15,17,20-22H,7H2,1-3H3,(H,19,25)(H,23,24)/t10?,11?,12-,13?,15?,17+/m1/s1.
What are the key properties of (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of -0.31, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169437891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).