(6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one

C22H32O4 — CID 46896195

IUPAC(6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one
SMILESC/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](CC(=O)CCCCCCC)C2
InChIInChI=1S/C22H32O4/c1-4-6-7-8-9-11-18(23)14-17-12-16-13-19(10-5-2)26-15-20(16)21(24)22(17,3)25/h5,10,13,17,25H,4,6-9,11-12,14-15H2,1-3H3/b10-5+/t17-,22-/m1/s1
InChIKeyKEBWHEAOCGBCRK-KCRKHPKBSA-N
MW360.49 g/mol
LogP4.43
Rot. Bonds9

About (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one

(6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one (PubChem CID 46896195) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one.

Molecular Properties

Compound Name(6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one
PubChem CID46896195
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one
SMILESC/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](CC(=O)CCCCCCC)C2
InChIInChI=1S/C22H32O4/c1-4-6-7-8-9-11-18(23)14-17-12-16-13-19(10-5-2)26-15-20(16)21(24)22(17,3)25/h5,10,13,17,25H,4,6-9,11-12,14-15H2,1-3H3/b10-5+/t17-,22-/m1/s1
InChIKeyKEBWHEAOCGBCRK-KCRKHPKBSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one?
The IUPAC name of (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one (CID 46896195) is (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one.
What is the SMILES notation for (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one?
The canonical SMILES for (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one is C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](CC(=O)CCCCCCC)C2.
What is the InChIKey of (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one?
The InChIKey is KEBWHEAOCGBCRK-KCRKHPKBSA-N. The full InChI is InChI=1S/C22H32O4/c1-4-6-7-8-9-11-18(23)14-17-12-16-13-19(10-5-2)26-15-20(16)21(24)22(17,3)25/h5,10,13,17,25H,4,6-9,11-12,14-15H2,1-3H3/b10-5+/t17-,22-/m1/s1.
What are the key properties of (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one?
(6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one has a molecular weight of 360.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-hydroxy-7-methyl-6-(2-oxononyl)-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one is sourced from PubChem (CID 46896195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).