(3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one

C14H17BrO5 — CID 11244871

IUPAC(3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one
SMILESCOC1(OC)C=C(Br)C([C@H]2OC(=O)[C@@H](C)[C@H]2C)=CC1=O
InChIInChI=1S/C14H17BrO5/c1-7-8(2)13(17)20-12(7)9-5-11(16)14(18-3,19-4)6-10(9)15/h5-8,12H,1-4H3/t7-,8+,12+/m1/s1
InChIKeyKSHJYZHNBYTXIX-LWINAJNOSA-N
MW345.19 g/mol
LogP1.96
Rot. Bonds3

About (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one

(3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one (PubChem CID 11244871) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one
PubChem CID11244871
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name(3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one
SMILESCOC1(OC)C=C(Br)C([C@H]2OC(=O)[C@@H](C)[C@H]2C)=CC1=O
InChIInChI=1S/C14H17BrO5/c1-7-8(2)13(17)20-12(7)9-5-11(16)14(18-3,19-4)6-10(9)15/h5-8,12H,1-4H3/t7-,8+,12+/m1/s1
InChIKeyKSHJYZHNBYTXIX-LWINAJNOSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 102100749
(3S,4R,5R)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one
CID 102332802

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one (CID 11244871) is (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one is COC1(OC)C=C(Br)C([C@H]2OC(=O)[C@@H](C)[C@H]2C)=CC1=O.
What is the InChIKey of (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one?
The InChIKey is KSHJYZHNBYTXIX-LWINAJNOSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-7-8(2)13(17)20-12(7)9-5-11(16)14(18-3,19-4)6-10(9)15/h5-8,12H,1-4H3/t7-,8+,12+/m1/s1.
What are the key properties of (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one?
(3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one has a molecular weight of 345.19 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 11244871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).