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

C22H30O4 — CID 139588625

IUPAC(7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one
SMILESC/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](CC(=O)CCCCCCC)C2=CO1
InChIInChI=1S/C22H30O4/c1-4-6-7-8-9-11-17(23)14-20-19-15-26-18(10-5-2)12-16(19)13-21(24)22(20,3)25/h5,10,12-13,15,20,25H,4,6-9,11,14H2,1-3H3/b10-5+/t20-,22-/m0/s1
InChIKeyMHWBFDUHIHLTGI-WQEYGMFTSA-N
MW358.48 g/mol
LogP4.56
Rot. Bonds9

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

(7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one (PubChem CID 139588625) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one.

Molecular Properties

Compound Name(7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one
PubChem CID139588625
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one
SMILESC/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](CC(=O)CCCCCCC)C2=CO1
InChIInChI=1S/C22H30O4/c1-4-6-7-8-9-11-17(23)14-20-19-15-26-18(10-5-2)12-16(19)13-21(24)22(20,3)25/h5,10,12-13,15,20,25H,4,6-9,11,14H2,1-3H3/b10-5+/t20-,22-/m0/s1
InChIKeyMHWBFDUHIHLTGI-WQEYGMFTSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.56
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 (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one?
The IUPAC name of (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one (CID 139588625) is (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one.
What is the SMILES notation for (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one?
The canonical SMILES for (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one is C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](CC(=O)CCCCCCC)C2=CO1.
What is the InChIKey of (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one?
The InChIKey is MHWBFDUHIHLTGI-WQEYGMFTSA-N. The full InChI is InChI=1S/C22H30O4/c1-4-6-7-8-9-11-17(23)14-20-19-15-26-18(10-5-2)12-16(19)13-21(24)22(20,3)25/h5,10,12-13,15,20,25H,4,6-9,11,14H2,1-3H3/b10-5+/t20-,22-/m0/s1.
What are the key properties of (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one?
(7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one has a molecular weight of 358.48 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7-hydroxy-7-methyl-8-(2-oxononyl)-3-[(E)-prop-1-enyl]-8H-isochromen-6-one is sourced from PubChem (CID 139588625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).