(7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one

C22H27ClO5 — CID 53358201

IUPAC(7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one
SMILESC/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O
InChIInChI=1S/C22H27ClO5/c1-6-12(2)19(25)10-18-17-11-28-15(8-7-13(3)14(4)24)9-16(17)20(23)21(26)22(18,5)27/h6-9,11,13-14,18,24,27H,10H2,1-5H3/b8-7+,12-6+/t13-,14+,18-,22-/m0/s1
InChIKeyBYFBAJVBSPNIFS-FLPRNSHASA-N
MW406.91 g/mol
LogP3.73
Rot. Bonds6

About (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one

(7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one (PubChem CID 53358201) has the molecular formula C22H27ClO5 and a molecular weight of 406.91 g/mol. Its IUPAC name is (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one.

Molecular Properties

Compound Name(7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one
PubChem CID53358201
Molecular FormulaC22H27ClO5
Molecular Weight406.91 g/mol
Exact Mass406.15
IUPAC Name(7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one
SMILESC/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O
InChIInChI=1S/C22H27ClO5/c1-6-12(2)19(25)10-18-17-11-28-15(8-7-13(3)14(4)24)9-16(17)20(23)21(26)22(18,5)27/h6-9,11,13-14,18,24,27H,10H2,1-5H3/b8-7+,12-6+/t13-,14+,18-,22-/m0/s1
InChIKeyBYFBAJVBSPNIFS-FLPRNSHASA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one?
The IUPAC name of (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one (CID 53358201) is (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one.
What is the SMILES notation for (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one?
The canonical SMILES for (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one is C/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O.
What is the InChIKey of (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one?
The InChIKey is BYFBAJVBSPNIFS-FLPRNSHASA-N. The full InChI is InChI=1S/C22H27ClO5/c1-6-12(2)19(25)10-18-17-11-28-15(8-7-13(3)14(4)24)9-16(17)20(23)21(26)22(18,5)27/h6-9,11,13-14,18,24,27H,10H2,1-5H3/b8-7+,12-6+/t13-,14+,18-,22-/m0/s1.
What are the key properties of (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one?
(7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one has a molecular weight of 406.91 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-5-chloro-7-hydroxy-3-[(E,3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one is sourced from PubChem (CID 53358201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).