6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid

C30H42O11 — CID 162814392

IUPAC6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC2=C(C(=O)OC2)C1C=C(CO)C(=O)OCC1(O)CCC(C(C)C)C(C=C(CO)C(=O)O)C1C(=O)O
InChIInChI=1S/C30H42O11/c1-15(2)20-6-5-17-13-40-29(38)24(17)22(20)10-19(12-32)28(37)41-14-30(39)8-7-21(16(3)4)23(25(30)27(35)36)9-18(11-31)26(33)34/h9-10,15-16,20-23,25,31-32,39H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyMCQCYJMDPZKQKM-UHFFFAOYSA-N
MW578.66 g/mol
LogP2.10
Rot. Bonds11

About 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid

6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 162814392) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID162814392
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC2=C(C(=O)OC2)C1C=C(CO)C(=O)OCC1(O)CCC(C(C)C)C(C=C(CO)C(=O)O)C1C(=O)O
InChIInChI=1S/C30H42O11/c1-15(2)20-6-5-17-13-40-29(38)24(17)22(20)10-19(12-32)28(37)41-14-30(39)8-7-21(16(3)4)23(25(30)27(35)36)9-18(11-31)26(33)34/h9-10,15-16,20-23,25,31-32,39H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyMCQCYJMDPZKQKM-UHFFFAOYSA-N
XLogP2.10
TPSA187.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid (CID 162814392) is 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC2=C(C(=O)OC2)C1C=C(CO)C(=O)OCC1(O)CCC(C(C)C)C(C=C(CO)C(=O)O)C1C(=O)O.
What is the InChIKey of 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is MCQCYJMDPZKQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O11/c1-15(2)20-6-5-17-13-40-29(38)24(17)22(20)10-19(12-32)28(37)41-14-30(39)8-7-21(16(3)4)23(25(30)27(35)36)9-18(11-31)26(33)34/h9-10,15-16,20-23,25,31-32,39H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid?
6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 578.66 g/mol, XLogP of 2.10, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 162814392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).