(7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one

C24H36O5 — CID 127028676

IUPAC(7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one
SMILESCCCCCCCCCC(=O)C[C@@H]1C2=COC(C[C@H](C)O)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C24H36O5/c1-4-5-6-7-8-9-10-11-19(26)15-22-21-16-29-20(12-17(2)25)13-18(21)14-23(27)24(22,3)28/h13-14,16-17,22,25,28H,4-12,15H2,1-3H3/t17-,22+,24+/m0/s1
InChIKeyKWLPMOKGFOGTQX-VXWZWFMZSA-N
MW404.55 g/mol
LogP4.53
Rot. Bonds12

About (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one

(7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one (PubChem CID 127028676) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one.

Molecular Properties

Compound Name(7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one
PubChem CID127028676
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one
SMILESCCCCCCCCCC(=O)C[C@@H]1C2=COC(C[C@H](C)O)=CC2=CC(=O)[C@]1(C)O
InChIInChI=1S/C24H36O5/c1-4-5-6-7-8-9-10-11-19(26)15-22-21-16-29-20(12-17(2)25)13-18(21)14-23(27)24(22,3)28/h13-14,16-17,22,25,28H,4-12,15H2,1-3H3/t17-,22+,24+/m0/s1
InChIKeyKWLPMOKGFOGTQX-VXWZWFMZSA-N
XLogP4.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Berkchaetoazaphilone A
CID 127028674
Chermesinone A
CID 53355009
Monaphilone A
CID 46896195
(7R,8S)-7-hydroxy-8-[(4R)-4-hydroxy-2-oxononyl]-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
CID 145980286
(7R,8S)-7-hydroxy-3,7-dimethyl-6-oxo-8-[(E)-2-oxonon-3-enyl]-8H-isochromene-5-carbaldehyde
CID 145984878
(7R,8S)-7-hydroxy-8-[(4S)-4-hydroxy-2-oxononyl]-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
CID 145986369
(7R,8S)-7-hydroxy-8-[(4S)-4-methoxy-2-oxononyl]-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
CID 145986513
Phomopsone A
CID 156582436
(7R,8R)-7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one
CID 162946405
(7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one
CID 132503157
Cohaerin F
CID 11691066
Helotialin B
CID 139584577

Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one?
The IUPAC name of (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one (CID 127028676) is (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one.
What is the SMILES notation for (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one?
The canonical SMILES for (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one is CCCCCCCCCC(=O)C[C@@H]1C2=COC(C[C@H](C)O)=CC2=CC(=O)[C@]1(C)O.
What is the InChIKey of (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one?
The InChIKey is KWLPMOKGFOGTQX-VXWZWFMZSA-N. The full InChI is InChI=1S/C24H36O5/c1-4-5-6-7-8-9-10-11-19(26)15-22-21-16-29-20(12-17(2)25)13-18(21)14-23(27)24(22,3)28/h13-14,16-17,22,25,28H,4-12,15H2,1-3H3/t17-,22+,24+/m0/s1.
What are the key properties of (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one?
(7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one has a molecular weight of 404.55 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7-hydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-8-(2-oxoundecyl)-8H-isochromen-6-one is sourced from PubChem (CID 127028676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).