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

C20H26O4 — CID 162946405

IUPAC(7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one
SMILESC/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](CC(=O)CCCCC)C2=CO1
InChIInChI=1S/C20H26O4/c1-4-6-7-9-15(21)12-18-17-13-24-16(8-5-2)10-14(17)11-19(22)20(18,3)23/h5,8,10-11,13,18,23H,4,6-7,9,12H2,1-3H3/b8-5+/t18-,20-/m1/s1
InChIKeySYGLEMBXPNRULF-QEMYPZFLSA-N
MW330.42 g/mol
LogP3.78
Rot. Bonds7

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

(7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one (PubChem CID 162946405) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one.

Molecular Properties

Compound Name(7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one
PubChem CID162946405
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one
SMILESC/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](CC(=O)CCCCC)C2=CO1
InChIInChI=1S/C20H26O4/c1-4-6-7-9-15(21)12-18-17-13-24-16(8-5-2)10-14(17)11-19(22)20(18,3)23/h5,8,10-11,13,18,23H,4,6-7,9,12H2,1-3H3/b8-5+/t18-,20-/m1/s1
InChIKeySYGLEMBXPNRULF-QEMYPZFLSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.78
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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Related Compounds

Chaetomugilin Q
CID 53358199
Chaetomugilin I
CID 44250025
Chaetomugilin P
CID 53358091
11-Epi-Chaetomugilin I
CID 53358201
Epi-isochromophilone II
CID 11661102
Isochromophilone IIa
CID 6438450
Chaetomugilin J
CID 44250065
5-Hydroxy-5-isopropyl-3,8-dimethyl-7,8-dihydronaphthalene-1,2,6-trione
CID 5275546
Chermesinone A
CID 53355009
chaetoviridin J
CID 122191397
Berkchaetoazaphilone C
CID 127028676
(7R,8S)-7-hydroxy-8-[(4R)-4-hydroxy-2-oxononyl]-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
CID 145980286

Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one?
The IUPAC name of (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one (CID 162946405) is (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one.
What is the SMILES notation for (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one?
The canonical SMILES for (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one is C/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](CC(=O)CCCCC)C2=CO1.
What is the InChIKey of (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one?
The InChIKey is SYGLEMBXPNRULF-QEMYPZFLSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-6-7-9-15(21)12-18-17-13-24-16(8-5-2)10-14(17)11-19(22)20(18,3)23/h5,8,10-11,13,18,23H,4,6-7,9,12H2,1-3H3/b8-5+/t18-,20-/m1/s1.
What are the key properties of (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one?
(7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one has a molecular weight of 330.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one is sourced from PubChem (CID 162946405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).