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

C22H29ClO5 — CID 122191397

IUPAC(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one
SMILESCC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)[C@@H](C)[C@H](C)O)C2=CO1
InChIInChI=1S/C22H29ClO5/c1-6-12(2)7-8-15-9-16-17(11-28-15)18(10-19(25)13(3)14(4)24)22(5,27)21(26)20(16)23/h7-9,11-14,18,24,27H,6,10H2,1-5H3/b8-7+/t12-,13-,14-,18-,22-/m0/s1
InChIKeyZWDNNHBNGPVOJX-YMQQIBJOSA-N
MW408.92 g/mol
LogP3.81
Rot. Bonds7

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

(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one (PubChem CID 122191397) has the molecular formula C22H29ClO5 and a molecular weight of 408.92 g/mol. Its IUPAC name is (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one.

Molecular Properties

Compound Name(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one
PubChem CID122191397
Molecular FormulaC22H29ClO5
Molecular Weight408.92 g/mol
Exact Mass408.17
IUPAC Name(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one
SMILESCC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)[C@@H](C)[C@H](C)O)C2=CO1
InChIInChI=1S/C22H29ClO5/c1-6-12(2)7-8-15-9-16-17(11-28-15)18(10-19(25)13(3)14(4)24)22(5,27)21(26)20(16)23/h7-9,11-14,18,24,27H,6,10H2,1-5H3/b8-7+/t12-,13-,14-,18-,22-/m0/s1
InChIKeyZWDNNHBNGPVOJX-YMQQIBJOSA-N
XLogP3.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one?
The IUPAC name of (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one (CID 122191397) is (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one.
What is the SMILES notation for (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one?
The canonical SMILES for (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one is CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)[C@@H](C)[C@H](C)O)C2=CO1.
What is the InChIKey of (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one?
The InChIKey is ZWDNNHBNGPVOJX-YMQQIBJOSA-N. The full InChI is InChI=1S/C22H29ClO5/c1-6-12(2)7-8-15-9-16-17(11-28-15)18(10-19(25)13(3)14(4)24)22(5,27)21(26)20(16)23/h7-9,11-14,18,24,27H,6,10H2,1-5H3/b8-7+/t12-,13-,14-,18-,22-/m0/s1.
What are the key properties of (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one?
(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one has a molecular weight of 408.92 g/mol, XLogP of 3.81, 7 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-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one is sourced from PubChem (CID 122191397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).