[(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate

C21H28ClNO6 — CID 139117289

IUPAC[(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
SMILESCCCCN1C=C2C(=O)[C@](C)(OC(=O)CCC)C(=O)C(Cl)=C2[C@H](O)[C@@]12CCCO2
InChIInChI=1S/C21H28ClNO6/c1-4-6-10-23-12-13-15(18(26)21(23)9-7-11-28-21)16(22)19(27)20(3,17(13)25)29-14(24)8-5-2/h12,18,26H,4-11H2,1-3H3/t18-,20-,21-/m0/s1
InChIKeyIFMWVPMXRODRAN-JBACZVJFSA-N
MW425.91 g/mol
LogP2.60
Rot. Bonds6

About [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate

[(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate (PubChem CID 139117289) has the molecular formula C21H28ClNO6 and a molecular weight of 425.91 g/mol. Its IUPAC name is [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate.

Molecular Properties

Compound Name[(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
PubChem CID139117289
Molecular FormulaC21H28ClNO6
Molecular Weight425.91 g/mol
Exact Mass425.16
IUPAC Name[(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
SMILESCCCCN1C=C2C(=O)[C@](C)(OC(=O)CCC)C(=O)C(Cl)=C2[C@H](O)[C@@]12CCCO2
InChIInChI=1S/C21H28ClNO6/c1-4-6-10-23-12-13-15(18(26)21(23)9-7-11-28-21)16(22)19(27)20(3,17(13)25)29-14(24)8-5-2/h12,18,26H,4-11H2,1-3H3/t18-,20-,21-/m0/s1
InChIKeyIFMWVPMXRODRAN-JBACZVJFSA-N
XLogP2.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate?
The IUPAC name of [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate (CID 139117289) is [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate.
What is the SMILES notation for [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate?
The canonical SMILES for [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate is CCCCN1C=C2C(=O)[C@](C)(OC(=O)CCC)C(=O)C(Cl)=C2[C@H](O)[C@@]12CCCO2.
What is the InChIKey of [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate?
The InChIKey is IFMWVPMXRODRAN-JBACZVJFSA-N. The full InChI is InChI=1S/C21H28ClNO6/c1-4-6-10-23-12-13-15(18(26)21(23)9-7-11-28-21)16(22)19(27)20(3,17(13)25)29-14(24)8-5-2/h12,18,26H,4-11H2,1-3H3/t18-,20-,21-/m0/s1.
What are the key properties of [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate?
[(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate has a molecular weight of 425.91 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate is sourced from PubChem (CID 139117289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).