(3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione

C21H26O7 — CID 98052149

IUPAC(3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione
SMILESCCCC(=O)C1=C(O)C(C[C@H]2C(=O)C=C(CCC)OC2=O)=C(O)C(C)(C)C1=O
InChIInChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3/t12-/m0/s1
InChIKeyMCZBLHFHWQZZGB-LBPRGKRZSA-N
MW390.43 g/mol
LogP3.40
Rot. Bonds7

About (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione

(3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione (PubChem CID 98052149) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione.

Molecular Properties

Compound Name(3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione
PubChem CID98052149
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione
SMILESCCCC(=O)C1=C(O)C(C[C@H]2C(=O)C=C(CCC)OC2=O)=C(O)C(C)(C)C1=O
InChIInChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3/t12-/m0/s1
InChIKeyMCZBLHFHWQZZGB-LBPRGKRZSA-N
XLogP3.40
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione?
The IUPAC name of (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione (CID 98052149) is (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione.
What is the SMILES notation for (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione?
The canonical SMILES for (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione is CCCC(=O)C1=C(O)C(C[C@H]2C(=O)C=C(CCC)OC2=O)=C(O)C(C)(C)C1=O.
What is the InChIKey of (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione?
The InChIKey is MCZBLHFHWQZZGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione?
(3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione has a molecular weight of 390.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione is sourced from PubChem (CID 98052149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).