8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid

C28H41NO9 — CID 143663624

IUPAC8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid
SMILESC=C/C(C)=C(C(\C)=C/C)/c1cccc2c1OCCC2.CC.CNC(=O)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C18H22O.C8H13NO8.C2H6/c1-5-13(3)17(14(4)6-2)16-11-7-9-15-10-8-12-19-18(15)16;1-9-8(15)17-7-4(12)2(10)3(11)5(16-7)6(13)14;1-2/h5-7,9,11H,1,8,10,12H2,2-4H3;2-5,7,10-12H,1H3,(H,9,15)(H,13,14);1-2H3/b14-6-,17-13+;;
InChIKeyHYLYQVSVUOFOLP-MUKQGAOYSA-N
MW535.63 g/mol
LogP3.20
Rot. Bonds5

About 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid

8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid (PubChem CID 143663624) has the molecular formula C28H41NO9 and a molecular weight of 535.63 g/mol. Its IUPAC name is 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid
PubChem CID143663624
Molecular FormulaC28H41NO9
Molecular Weight535.63 g/mol
Exact Mass535.28
IUPAC Name8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid
SMILESC=C/C(C)=C(C(\C)=C/C)/c1cccc2c1OCCC2.CC.CNC(=O)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C18H22O.C8H13NO8.C2H6/c1-5-13(3)17(14(4)6-2)16-11-7-9-15-10-8-12-19-18(15)16;1-9-8(15)17-7-4(12)2(10)3(11)5(16-7)6(13)14;1-2/h5-7,9,11H,1,8,10,12H2,2-4H3;2-5,7,10-12H,1H3,(H,9,15)(H,13,14);1-2H3/b14-6-,17-13+;;
InChIKeyHYLYQVSVUOFOLP-MUKQGAOYSA-N
XLogP3.20
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid?
The IUPAC name of 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid (CID 143663624) is 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid.
What is the SMILES notation for 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid?
The canonical SMILES for 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid is C=C/C(C)=C(C(\C)=C/C)/c1cccc2c1OCCC2.CC.CNC(=O)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid?
The InChIKey is HYLYQVSVUOFOLP-MUKQGAOYSA-N. The full InChI is InChI=1S/C18H22O.C8H13NO8.C2H6/c1-5-13(3)17(14(4)6-2)16-11-7-9-15-10-8-12-19-18(15)16;1-9-8(15)17-7-4(12)2(10)3(11)5(16-7)6(13)14;1-2/h5-7,9,11H,1,8,10,12H2,2-4H3;2-5,7,10-12H,1H3,(H,9,15)(H,13,14);1-2H3/b14-6-,17-13+;;.
What are the key properties of 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid?
8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid has a molecular weight of 535.63 g/mol, XLogP of 3.20, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3E,5Z)-3,5-dimethylhepta-1,3,5-trien-4-yl]-3,4-dihydro-2H-chromene;ethane;3,4,5-trihydroxy-6-(methylcarbamoyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 143663624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).