butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate

C22H28O7 — CID 156582438

IUPACbutyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate
SMILESCCCCOC(=O)[C@@]1(C(=O)[C@@H](C)CC)O[C@@]12C1=COC(C)=CC1=CC(=O)[C@]2(C)O
InChIInChI=1S/C22H28O7/c1-6-8-9-27-19(25)21(18(24)13(3)7-2)22(29-21)16-12-28-14(4)10-15(16)11-17(23)20(22,5)26/h10-13,26H,6-9H2,1-5H3/t13-,20-,21+,22+/m0/s1
InChIKeyDGWZNXVWPPDPOP-KZPWJOJVSA-N
MW404.46 g/mol
LogP2.53
Rot. Bonds7

About butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate

butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate (PubChem CID 156582438) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namebutyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate
PubChem CID156582438
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Namebutyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate
SMILESCCCCOC(=O)[C@@]1(C(=O)[C@@H](C)CC)O[C@@]12C1=COC(C)=CC1=CC(=O)[C@]2(C)O
InChIInChI=1S/C22H28O7/c1-6-8-9-27-19(25)21(18(24)13(3)7-2)22(29-21)16-12-28-14(4)10-15(16)11-17(23)20(22,5)26/h10-13,26H,6-9H2,1-5H3/t13-,20-,21+,22+/m0/s1
InChIKeyDGWZNXVWPPDPOP-KZPWJOJVSA-N
XLogP2.53
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate?
The IUPAC name of butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate (CID 156582438) is butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate?
The canonical SMILES for butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate is CCCCOC(=O)[C@@]1(C(=O)[C@@H](C)CC)O[C@@]12C1=COC(C)=CC1=CC(=O)[C@]2(C)O.
What is the InChIKey of butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate?
The InChIKey is DGWZNXVWPPDPOP-KZPWJOJVSA-N. The full InChI is InChI=1S/C22H28O7/c1-6-8-9-27-19(25)21(18(24)13(3)7-2)22(29-21)16-12-28-14(4)10-15(16)11-17(23)20(22,5)26/h10-13,26H,6-9H2,1-5H3/t13-,20-,21+,22+/m0/s1.
What are the key properties of butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate?
butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 156582438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).