(1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one

C15H19BrO6 — CID 101196033

IUPAC(1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@@H]2C(Br)=C(C3OCCO3)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C15H19BrO6/c1-7(17)8-6-9-11(14-21-4-5-22-14)12(16)10(8)13(18)15(9,19-2)20-3/h8-10,14H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyHNGUQIPLPCBBOS-UTLUCORTSA-N
MW375.22 g/mol
LogP1.42
Rot. Bonds4

About (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one

(1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 101196033) has the molecular formula C15H19BrO6 and a molecular weight of 375.22 g/mol. Its IUPAC name is (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID101196033
Molecular FormulaC15H19BrO6
Molecular Weight375.22 g/mol
Exact Mass374.04
IUPAC Name(1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@@H]2C(Br)=C(C3OCCO3)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C15H19BrO6/c1-7(17)8-6-9-11(14-21-4-5-22-14)12(16)10(8)13(18)15(9,19-2)20-3/h8-10,14H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyHNGUQIPLPCBBOS-UTLUCORTSA-N
XLogP1.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (CID 101196033) is (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@@H]2C(Br)=C(C3OCCO3)[C@@H]1C[C@@H]2C(C)=O.
What is the InChIKey of (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is HNGUQIPLPCBBOS-UTLUCORTSA-N. The full InChI is InChI=1S/C15H19BrO6/c1-7(17)8-6-9-11(14-21-4-5-22-14)12(16)10(8)13(18)15(9,19-2)20-3/h8-10,14H,4-6H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
(1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 375.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 101196033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).